ChemSpider 2D Image | 1-(2,3-Dimethylphenyl)-N-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide | C20H22N2O3

1-(2,3-Dimethylphenyl)-N-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC20H22N2O3
  • Average mass338.400 Da
  • Monoisotopic mass338.163055 Da
  • ChemSpider ID563544

More details:

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

1-(2,3-Dimethylphenyl)-N-(4-methoxyphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(2,3-Dimethylphenyl)-N-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(2,3-Diméthylphényl)-N-(4-méthoxyphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)-5-oxo- [ACD/Index Name]
[1-(2,3-dimethylphenyl)-5-oxopyrrolidin-3-yl]-N-(4-methoxyphenyl)carboxamide
1-(2,3-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (4-methoxy-phenyl)-amide
1-(2,3-dimethylphenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
726141-14-6 [RN]
AC1LDIU1
AGN-PC-0JUBS1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42326822 [DBID]
BAS 07598999 [DBID]
MLS000068341 [DBID]
SMR000014713 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 655.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±3.0 kJ/mol
    Flash Point: 350.1±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.38
    ACD/KOC (pH 5.5): 1054.39
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.39
    ACD/KOC (pH 7.4): 1054.48
    Polar Surface Area: 59 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 275.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-009 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):  37.82
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -10.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2480
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1351  (months      )
   Biowin4 (Primary Survey Model) :   3.7104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3466
   Biowin6 (MITI Non-Linear Model):   0.0886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8134
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8600 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6795
      Log Koc:  3.832 

 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 = 1.359 (BCF = 22.88)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+009  hours   (6.339E+007 days)
    Half-Life from Model Lake :  1.66E+010  hours   (6.915E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00305         3.78         1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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