ChemSpider 2D Image | Fenclonine | C9H10ClNO2

Fenclonine

  • Molecular FormulaC9H10ClNO2
  • Average mass199.634 Da
  • Monoisotopic mass199.040009 Da
  • ChemSpider ID4491

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(±)-p-Chlorophenylalanine
(±)-p-Chlorphenylalanine
14173-39-8 [RN]
1991-78-2 [RN]
217-874-6 [EINECS]
238-023-5 [EINECS]
2-amino-3-(4-chlorophenyl)propanoic acid
3-(p-chlorophenyl)-DL-alanine
4-Chloro-3-phenylalanine
4-Chloro-DL-phenylalanine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2382 [DBID]
MFCD00002601 [DBID]
130710_ALDRICH [DBID]
A3769/0159907 [DBID]
AI3-62057 [DBID]
BRN 2805758 [DBID]
C6506_SIGMA [DBID]
DivK1c_000873 [DBID]
EU-0100286 [DBID]
GV 150526A | [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13323
    • Bio Activity:

      4-Chloro-DL-phenylalanine is a pharmaceutical intermediate. MedChem Express http://www.medchemexpress.com/Florfenicol.html, HY-B1368
      Binds irreversibly to tryptophan hydroxylase to cause depletion of serotonin in the brain. Tocris Bioscience 0938, 938
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB1647
      Enzymes Tocris Bioscience 938
      Enzymes/Hydroxylase/Tryptophan hydroxylase Hello Bio HB1647
      Hydroxylases Tocris Bioscience 938
      Irreversible tryptophan hydroxylase inhibitor. Depleetes serotonin in the brain. Hello Bio HB1647
      Irreversible tryptophan hydroxylase inhibitor. Depletes 5-HT. Hello Bio HB1647
      Others MedChem Express HY-B1368
      Receptors & Transporters/G protein coupled receptors/5-HT/Other Hello Bio HB1647
      Tryptophan hydroxylase inhibitor Tocris Bioscience 0938, 938
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 339.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 159.1±25.1 °C
Index of Refraction: 1.590
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 149.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.64
    Log Kow (Exper. database match) =  -0.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-009  (Modified Grain method)
    Subcooled liquid VP: 4.42E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  961.2
       log Kow used: -0.48 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  743.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (exp database)
  Log Kaw used:  -8.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.6197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1285
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000589 Pa (4.42E-006 mm Hg)
  Log Koa (Koawin est  ): 7.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  2.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.00178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9837 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.15
      Log Koc:  1.987 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  8.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.264E+006  hours   (3.86E+005 days)
    Half-Life from Model Lake : 1.011E+008  hours   (4.211E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00295         6.26         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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