ChemSpider 2D Image | [1-(2,3-Dimethoxybenzyl)-4-piperidinyl][4-(2-ethoxyphenyl)-1-piperazinyl]methanone | C27H37N3O4

[1-(2,3-Dimethoxybenzyl)-4-piperidinyl][4-(2-ethoxyphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC27H37N3O4
  • Average mass467.600 Da
  • Monoisotopic mass467.278412 Da
  • ChemSpider ID3834171

More details:

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

[1-(2,3-Dimethoxybenzyl)-4-piperidinyl][4-(2-ethoxyphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[1-(2,3-Dimethoxybenzyl)-4-piperidinyl][4-(2-ethoxyphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[1-(2,3-Diméthoxybenzyl)-4-pipéridinyl][4-(2-éthoxyphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(2,3-dimethoxyphenyl)methyl]-4-piperidinyl][4-(2-ethoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
[1-(2,3-dimethoxybenzyl)piperidin-4-yl][4-(2-ethoxyphenyl)piperazin-1-yl]methanone
[1-(2,3-Dimethoxy-benzyl)-piperidin-4-yl]-[4-(2-ethoxy-phenyl)-piperazin-1-yl]-methanone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 616.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.8±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 133.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.54
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 31.47
ACD/KOC (pH 7.4): 279.15
Polar Surface Area: 54 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 404.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-012  (Modified Grain method)
    Subcooled liquid VP: 3.04E-010 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):  0.88
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.971E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -16.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7203
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4276  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0864
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1562
 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):  4.05E-008 Pa (3.04E-010 mm Hg)
  Log Koa (Koawin est  ): 20.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  74 
       Octanol/air (Koa) model:  6.43E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.8294 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.069 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.33E+005
      Log Koc:  5.727 

 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 = 2.111 (BCF = 129)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.036E+015  hours   (1.265E+014 days)
    Half-Life from Model Lake : 3.312E+016  hours   (1.38E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       3.58e-009       0.769        1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.745           3.89e+004    0          
     Persistence Time: 7.78e+003 hr

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