ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-1-(2-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide | C20H21ClN2O4

N-(4-Chloro-2,5-dimethoxyphenyl)-1-(2-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC20H21ClN2O4
  • Average mass388.845 Da
  • Monoisotopic mass388.118988 Da
  • ChemSpider ID4997725

More details:

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

3-Pyrrolidinecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-1-(2-methylphenyl)-5-oxo- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-1-(2-methylphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-1-(2-methylphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-1-(2-méthylphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
5-Oxo-1-o-tolyl-pyrrolidine-3-carboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
MFCD07400885
N-(4-chloro-2,5-dimethoxyphenyl)[1-(2-methylphenyl)-5-oxopyrrolidin-3-yl]carboxamide
N-(4-chloro-2,5-dimethoxyphenyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

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

ASN 13778912 [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: 652.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.2±31.5 °C
    Index of Refraction: 1.618
    Molar Refractivity: 103.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.82
    ACD/KOC (pH 5.5): 1800.21
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 247.81
    ACD/KOC (pH 7.4): 1800.19
    Polar Surface Area: 68 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 295.3±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.73E-010 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):  39.8
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -11.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1188
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8337  (months      )
   Biowin4 (Primary Survey Model) :   3.6179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6500
 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):  3.64E-008 Pa (2.73E-010 mm Hg)
  Log Koa (Koawin est  ): 14.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.4 
       Octanol/air (Koa) model:  41.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3741 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4938
      Log Koc:  3.694 

 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 = 1.063 (BCF = 11.55)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.109E+010  hours   (1.712E+009 days)
    Half-Life from Model Lake : 4.482E+011  hours   (1.868E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000954        3.81         1000       
   Water     17.7            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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