ChemSpider 2D Image | 1-Cyclohexyl-N-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide | C19H26N2O2

1-Cyclohexyl-N-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC19H26N2O2
  • Average mass314.422 Da
  • Monoisotopic mass314.199432 Da
  • ChemSpider ID2240068

More details:

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

1-Cyclohexyl-N-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-Cyclohexyl-N-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-Cyclohexyl-N-(3,4-diméthylphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-cyclohexyl-N-(3,4-dimethylphenyl)-5-oxo- [ACD/Index Name]
1-Cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid (3,4-dimethyl-phenyl)-amide
1-cyclohexyl-N-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
675871-60-0 [RN]
MFCD02755989
N-(3,4-dimethylphenyl)(1-cyclohexyl-5-oxopyrrolidin-3-yl)carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 543.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.3±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 91.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.71
    ACD/KOC (pH 5.5): 1464.31
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.72
    ACD/KOC (pH 7.4): 1464.37
    Polar Surface Area: 49 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 267.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-011  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  11.4
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.622E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1275
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2462  (months      )
   Biowin4 (Primary Survey Model) :   3.6679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3005
   Biowin6 (MITI Non-Linear Model):   0.0825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0907
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 12.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8801 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1409
      Log Koc:  3.149 

 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 = 1.958 (BCF = 90.73)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+008  hours   (4.661E+006 days)
    Half-Life from Model Lake :  1.22E+009  hours   (5.085E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.00457         2.86         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.728           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement