ChemSpider 2D Image | 1-(3-Chloro-4-methylphenyl)-N-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide | C15H17ClN2O2

1-(3-Chloro-4-methylphenyl)-N-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC15H17ClN2O2
  • Average mass292.761 Da
  • Monoisotopic mass292.097870 Da
  • ChemSpider ID2405911

More details:

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

1-(3-Chlor-4-methylphenyl)-N-cyclopropyl-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(3-Chloro-4-methylphenyl)-N-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(3-Chloro-4-méthylphényl)-N-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(3-chloro-4-methylphenyl)-N-cyclopropyl-5-oxo- [ACD/Index Name]
(3S)-1-(3-chloro-4-methylphenyl)-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
1-(3-Chloro-4-methyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid cyclopropylamide
1-(3-chloro-4-methylphenyl)-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
496940-72-8 [RN]
AC1MK9S4
AGN-PC-0JWBRW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/15569222 [DBID]
BAS 06311577 [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: 621.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.5±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 76.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.25
    ACD/KOC (pH 5.5): 360.90
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.25
    ACD/KOC (pH 7.4): 360.90
    Polar Surface Area: 49 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 55.7±5.0 dyne/cm
    Molar Volume: 220.2±5.0 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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.95E-010  (Modified Grain method)
    Subcooled liquid VP: 7.17E-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):  486.2
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3248.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.091E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -8.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9007
   Biowin2 (Non-Linear Model)     :   0.9424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1623  (months      )
   Biowin4 (Primary Survey Model) :   3.6023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7612
 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):  9.56E-006 Pa (7.17E-008 mm Hg)
  Log Koa (Koawin est  ): 10.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.0118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4141 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.6
      Log Koc:  2.351 

 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 = 0.602 (BCF = 4.002)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+007  hours   (1.676E+006 days)
    Half-Life from Model Lake : 4.389E+008  hours   (1.829E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00365         7.92         1000       
   Water     30.3            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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