ChemSpider 2D Image | 2-Acetylphenyl 1-(4-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylate | C19H16ClNO4

2-Acetylphenyl 1-(4-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC19H16ClNO4
  • Average mass357.788 Da
  • Monoisotopic mass357.076782 Da
  • ChemSpider ID2233925

More details:






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

1-(4-Chlorophényl)-5-oxo-3-pyrrolidinecarboxylate de 2-acétylphényle [French] [ACD/IUPAC Name]
2-Acetylphenyl 1-(4-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Acetylphenyl-1-(4-chlorphenyl)-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(4-chlorophenyl)-5-oxo-, 2-acetylphenyl ester [ACD/Index Name]
(2-acetylphenyl) (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
(2-acetylphenyl) 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
1-(4-Chloro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid 2-acetyl-phenyl ester
2-acetylphenyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
712322-11-7 [RN]
AC1MGHTD
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 596.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.6±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.54
ACD/KOC (pH 5.5): 601.19
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.54
ACD/KOC (pH 7.4): 601.19
Polar Surface Area: 64 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 267.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-010  (Modified Grain method)
    Subcooled liquid VP: 3.66E-008 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):  58.68
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.169E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -11.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.9029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3600
   Biowin6 (MITI Non-Linear Model):   0.0736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3977
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 13.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9727 E-12 cm3/molecule-sec
      Half-Life =     0.975 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  512.5
      Log Koc:  2.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.724E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.982  days   
  Kb Half-Life at pH 7:     169.817  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.242 (BCF = 1.746)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+010  hours   (5.25E+008 days)
    Half-Life from Model Lake : 1.374E+011  hours   (5.727E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       2.63e-005       23.4         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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