ChemSpider 2D Image | 2-(4-Bromophenyl)-2-oxoethyl 1-cyclohexyl-5-oxo-3-pyrrolidinecarboxylate | C19H22BrNO4

2-(4-Bromophenyl)-2-oxoethyl 1-cyclohexyl-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC19H22BrNO4
  • Average mass408.286 Da
  • Monoisotopic mass407.073212 Da
  • ChemSpider ID2966909

More details:

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

1-Cyclohexyl-5-oxo-3-pyrrolidinecarboxylate de 2-(4-bromophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Bromophenyl)-2-oxoethyl 1-cyclohexyl-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-(4-bromophenyl)-2-oxoethyl 1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
2-(4-Bromphenyl)-2-oxoethyl-1-cyclohexyl-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-cyclohexyl-5-oxo-, 2-(4-bromophenyl)-2-oxoethyl ester [ACD/Index Name]
1-Cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid 2-(4-bromo-phenyl)-2-oxo-ethyl ester
690225-81-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 561.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.5±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 163.73
    ACD/KOC (pH 5.5): 1338.08
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 163.73
    ACD/KOC (pH 7.4): 1338.08
    Polar Surface Area: 64 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 286.1±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  3.663
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.796E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.8642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2244  (months      )
   Biowin4 (Primary Survey Model) :   3.5173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4976
   Biowin6 (MITI Non-Linear Model):   0.2164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0688
 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):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7509 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  515.4
      Log Koc:  2.712 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.226E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.102  days   
  Kb Half-Life at pH 7:     111.015  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.048 (BCF = 11.18)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.306E+010  hours   (9.609E+008 days)
    Half-Life from Model Lake : 2.516E+011  hours   (1.048E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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-005       6.15         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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