ChemSpider 2D Image | N-Cyclopropyl-2-{[3-(2-oxo-1-pyrrolidinyl)benzoyl]amino}benzamide | C21H21N3O3

N-Cyclopropyl-2-{[3-(2-oxo-1-pyrrolidinyl)benzoyl]amino}benzamide

  • Molecular FormulaC21H21N3O3
  • Average mass363.410 Da
  • Monoisotopic mass363.158295 Da
  • ChemSpider ID10975465

More details:

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

Benzamide, N-cyclopropyl-2-[[3-(2-oxo-1-pyrrolidinyl)benzoyl]amino]- [ACD/Index Name]
N-Cyclopropyl-2-{[3-(2-oxo-1-pyrrolidinyl)benzoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-2-{[3-(2-oxo-1-pyrrolidinyl)benzoyl]amino}benzamide [ACD/IUPAC Name]
N-Cyclopropyl-2-{[3-(2-oxo-1-pyrrolidinyl)benzoyl]amino}benzamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 604.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.5±27.3 °C
Index of Refraction: 1.662
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.91
ACD/KOC (pH 5.5): 347.67
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.91
ACD/KOC (pH 7.4): 347.67
Polar Surface Area: 79 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 271.7±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-015  (Modified Grain method)
    Subcooled liquid VP: 3.92E-012 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):  28.64
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.400E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -15.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2050
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2334  (months      )
   Biowin4 (Primary Survey Model) :   3.9397  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1877
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1916
 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):  5.23E-010 Pa (3.92E-012 mm Hg)
  Log Koa (Koawin est  ): 17.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+003 
       Octanol/air (Koa) model:  1.4E+005 
   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 =  28.7830 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.459 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    :  459.2
      Log Koc:  2.662 

 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 = 1.332 (BCF = 21.48)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.969E+013  hours   (2.487E+012 days)
    Half-Life from Model Lake : 6.511E+014  hours   (2.713E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       4.73e-005       8.92         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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