ChemSpider 2D Image | N-[4-(Dimethylamino)phenyl]-1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide | C21H25N3O2

N-[4-(Dimethylamino)phenyl]-1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC21H25N3O2
  • Average mass351.442 Da
  • Monoisotopic mass351.194672 Da
  • ChemSpider ID532766

More details:

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

3-Pyrrolidinecarboxamide, N-[4-(dimethylamino)phenyl]-1-(3,4-dimethylphenyl)-5-oxo- [ACD/Index Name]
N-[4-(Dimethylamino)phenyl]-1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)phenyl]-1-(3,4-dimethylphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)phényl]-1-(3,4-diméthylphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(3,4-Dimethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (4-dimethylamino-phenyl)-amide
371129-49-6 [RN]
N-[4-(dimethylamino)phenyl][1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide
N-[4-(dimethylamino)phenyl]-1-(3,4-dimethylphenyl)-5-keto-pyrrolidine-3-carboxamide
N-[4-(dimethylamino)phenyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
Pyrrolidine-3-carboxamide, N-(4-dimethylaminophenyl)-1-(3,4-dimethylphenyl)-5-oxo-

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

A2490/0105895 [DBID]
EU-0019216 [DBID]
MLS000036833 [DBID]
SMR000035161 [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: 660.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.1±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 44.64
ACD/KOC (pH 5.5): 368.18
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.58
ACD/KOC (pH 7.4): 1266.66
Polar Surface Area: 53 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 289.6±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-012  (Modified Grain method)
    Subcooled liquid VP: 8.95E-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):  26.1
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.548E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -11.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9046
   Biowin2 (Non-Linear Model)     :   0.9115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9096  (months      )
   Biowin4 (Primary Survey Model) :   3.3265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0282
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1458
 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):  1.19E-007 Pa (8.95E-010 mm Hg)
  Log Koa (Koawin est  ): 13.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  18.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.5752 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.607E+004
      Log Koc:  4.416 

 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 = 1.434 (BCF = 27.16)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.777E+009  hours   (2.407E+008 days)
    Half-Life from Model Lake : 6.302E+010  hours   (2.626E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.00154         1.17         1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.183           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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