ChemSpider 2D Image | 4-Chlorobenzyl N-benzoylglycylglycinate | C18H17ClN2O4

4-Chlorobenzyl N-benzoylglycylglycinate

  • Molecular FormulaC18H17ClN2O4
  • Average mass360.792 Da
  • Monoisotopic mass360.087677 Da
  • ChemSpider ID1299292

More details:

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

4-ChlorbenzylN-benzoylglycylglycinat [German] [ACD/IUPAC Name]
4-Chlorobenzyl N-benzoylglycylglycinate [ACD/IUPAC Name]
Glycine, N-benzoylglycyl-, (4-chlorophenyl)methyl ester [ACD/Index Name]
N-Benzoylglycylglycinate de 4-chlorobenzyle [French] [ACD/IUPAC Name]
(2-Benzoylamino-acetylamino)-acetic acid 4-chloro-benzyl ester
(4-chlorophenyl)methyl 2-[2-(phenylcarbonylamino)acetylamino]acetate
(4-CHLOROPHENYL)METHYL 2-[2-(PHENYLFORMAMIDO)ACETAMIDO]ACETATE

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

MLS000576721 [DBID]
SMR000197189 [DBID]
ZINC01848700 [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: 620.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.2±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.30
ACD/KOC (pH 5.5): 524.98
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.30
ACD/KOC (pH 7.4): 524.97
Polar Surface Area: 85 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 277.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-012  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  91.29
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  749.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.408E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1159
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2491  (months      )
   Biowin4 (Primary Survey Model) :   3.8066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3590
   Biowin6 (MITI Non-Linear Model):   0.1115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1261
 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):  3.76E-008 Pa (2.82E-010 mm Hg)
  Log Koa (Koawin est  ): 13.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.8 
       Octanol/air (Koa) model:  4.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0021 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.417 Hrs
   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    :  2869
      Log Koc:  3.458 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.013E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.439  days   
  Kb Half-Life at pH 7:     114.388  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.893 (BCF = 7.808)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.617E+009  hours   (3.174E+008 days)
    Half-Life from Model Lake :  8.31E+010  hours   (3.462E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00526         12.8         1000       
   Water     21.8            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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