ChemSpider 2D Image | 2-[2-(4-Chlorophenyl)-2-oxoethyl] 1-phenyl 4-hydroxy-1,2-pyrrolidinedicarboxylate | C20H18ClNO6

2-[2-(4-Chlorophenyl)-2-oxoethyl] 1-phenyl 4-hydroxy-1,2-pyrrolidinedicarboxylate

  • Molecular FormulaC20H18ClNO6
  • Average mass403.813 Da
  • Monoisotopic mass403.082275 Da
  • ChemSpider ID2150811

More details:

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

1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 2-[2-(4-chlorophenyl)-2-oxoethyl] 1-phenyl ester [ACD/Index Name]
2-[2-(4-Chlorophenyl)-2-oxoethyl] 1-phenyl 4-hydroxy-1,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
2-[2-(4-Chlorphenyl)-2-oxoethyl]-1-phenyl-4-hydroxy-1,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
4-Hydroxy-1,2-pyrrolidinedicarboxylate de 2-[2-(4-chlorophényl)-2-oxoéthyle] et de 1-phényle [French] [ACD/IUPAC Name]
2-[2-(4-Chlorophenyl)-2-oxoethyl] 1-phenyl 4-hydroxypyrrolidine-1,2-dicarboxylate
2-O-[2-(4-CHLOROPHENYL)-2-OXOETHYL] 1-O-PHENYL 4-HYDROXYPYRROLIDINE-1,2-DICARBOXYLATE
4-Hydroxy-pyrrolidine-1,2-dicarboxylic acid 2-[2-(4-chloro-phenyl)-2-oxo-ethyl]
5913-87-1 [RN]

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

BAS 01362705 [DBID]
BIM-0008485.P001 [DBID]
CBMicro_008505 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 585.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 307.7±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.98
ACD/KOC (pH 5.5): 1385.98
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.98
ACD/KOC (pH 7.4): 1385.98
Polar Surface Area: 93 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 285.4±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 2.76E-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):  27.65
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  815.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.359E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -14.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9202
   Biowin2 (Non-Linear Model)     :   0.9433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2838
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4293
 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):  3.68E-008 Pa (2.76E-010 mm Hg)
  Log Koa (Koawin est  ): 16.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  81.5 
       Octanol/air (Koa) model:  2.12E+004 
   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 =  23.7659 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.401 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    :  27.59
      Log Koc:  1.441 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.887E-002  L/mol-sec
  Kb Half-Life at pH 8:     277.832  days   
  Kb Half-Life at pH 7:       7.607  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.282 (BCF = 1.914)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.769E+013  hours   (7.372E+011 days)
    Half-Life from Model Lake :  1.93E+014  hours   (8.042E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       2.38e-006       10.8         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement