ChemSpider 2D Image | N-(2,5-Dichlorophenyl)-1-(2-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide | C19H18Cl2N2O3

N-(2,5-Dichlorophenyl)-1-(2-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC19H18Cl2N2O3
  • Average mass393.264 Da
  • Monoisotopic mass392.069458 Da
  • ChemSpider ID2237051

More details:

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

3-Pyrrolidinecarboxamide, N-(2,5-dichlorophenyl)-1-(2-ethoxyphenyl)-5-oxo- [ACD/Index Name]
N-(2,5-Dichlorophenyl)-1-(2-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(2,5-Dichlorophényl)-1-(2-éthoxyphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-(2,5-Dichlorphenyl)-1-(2-ethoxyphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
713082-48-5 [RN]
N-(2,5-dichlorophenyl)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
QCECWOCQSJYZTF-UHFFFAOYSA-N

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

AK-918/42814453 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 647.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.4±31.5 °C
    Index of Refraction: 1.635
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 709.60
    ACD/KOC (pH 5.5): 3822.57
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 709.59
    ACD/KOC (pH 7.4): 3822.54
    Polar Surface Area: 59 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 283.5±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  13.78
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.407E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -10.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7477
   Biowin2 (Non-Linear Model)     :   0.7358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7503  (months      )
   Biowin4 (Primary Survey Model) :   3.4376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1622
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8484
 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):  4.89E-008 Pa (3.67E-010 mm Hg)
  Log Koa (Koawin est  ): 13.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.3 
       Octanol/air (Koa) model:  8.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7464 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.591 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    :  1.253E+004
      Log Koc:  4.098 

 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 = 1.453 (BCF = 28.41)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.738E+009  hours   (1.141E+008 days)
    Half-Life from Model Lake : 2.987E+010  hours   (1.245E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.00845         7.18         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.192           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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