ChemSpider 2D Image | Methyl 4-chloro-3-[(4-morpholinylacetyl)amino]benzoate | C14H17ClN2O4

Methyl 4-chloro-3-[(4-morpholinylacetyl)amino]benzoate

  • Molecular FormulaC14H17ClN2O4
  • Average mass312.749 Da
  • Monoisotopic mass312.087677 Da
  • ChemSpider ID1053326

More details:

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

4-Chloro-3-{[2-(4-morpholinyl)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3-[[2-(4-morpholinyl)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-chloro-3-[(4-morpholinylacetyl)amino]benzoate [ACD/IUPAC Name]
Methyl-4-chlor-3-[(4-morpholinylacetyl)amino]benzoat [German] [ACD/IUPAC Name]
methyl 4-chloro-3-[(morpholin-4-ylacetyl)amino]benzoate
METHYL 4-CHLORO-3-[2-(MORPHOLIN-4-YL)ACETAMIDO]BENZOATE

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

MLS000100082 [DBID]
SMR000081823 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.7±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.02
ACD/KOC (pH 5.5): 176.49
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.98
ACD/KOC (pH 7.4): 193.40
Polar Surface Area: 68 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 236.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-009  (Modified Grain method)
    Subcooled liquid VP: 3.24E-007 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):  2991
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.626e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.760E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2479
   Biowin2 (Non-Linear Model)     :   0.0887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1240  (months      )
   Biowin4 (Primary Survey Model) :   3.3678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1142
 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):  4.32E-005 Pa (3.24E-007 mm Hg)
  Log Koa (Koawin est  ): 13.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0694 
       Octanol/air (Koa) model:  12.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.715 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3531 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.7
      Log Koc:  1.458 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.522E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.776  days   
  Kb Half-Life at pH 7:     227.763  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.177E+011  hours   (2.157E+010 days)
    Half-Life from Model Lake : 5.648E+012  hours   (2.353E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.01e-007       1.73         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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