ChemSpider 2D Image | N~2~-[4-(2-Methyl-2-propanyl)benzyl]-N~1~-phenyl-1,2-pyrrolidinedicarboxamide | C23H29N3O2

N2-[4-(2-Methyl-2-propanyl)benzyl]-N1-phenyl-1,2-pyrrolidinedicarboxamide

  • Molecular FormulaC23H29N3O2
  • Average mass379.495 Da
  • Monoisotopic mass379.225983 Da
  • ChemSpider ID2709946

More details:






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

1,2-Pyrrolidinedicarboxamide, N2-[[4-(1,1-dimethylethyl)phenyl]methyl]-N1-phenyl- [ACD/Index Name]
N2-[4-(2-Methyl-2-propanyl)benzyl]-N1-phenyl-1,2-pyrrolidindicarboxamid [German] [ACD/IUPAC Name]
N2-[4-(2-Methyl-2-propanyl)benzyl]-N1-phenyl-1,2-pyrrolidinedicarboxamide [ACD/IUPAC Name]
N2-[4-(2-Méthyl-2-propanyl)benzyl]-N1-phényl-1,2-pyrrolidinedicarboxamide [French] [ACD/IUPAC Name]
[2-(N-{[4-(tert-butyl)phenyl]methyl}carbamoyl)pyrrolidinyl]-N-benzamide
2-N-[(4-tert-butylphenyl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
C23H29N3O2
MFCD03768382
N2-(4-tert-butylbenzyl)-N1-phenylpyrrolidine-1,2-dicarboxamide
N2-[(4-tert-butylphenyl)methyl]-N1-phenylpyrrolidine-1,2-dicarboxamide
More...

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

A3133/0132469 [DBID]
TimTec1_006271 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 639.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.5±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 420.42
ACD/KOC (pH 5.5): 2628.06
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 420.42
ACD/KOC (pH 7.4): 2628.06
Polar Surface Area: 61 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 325.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  0.9271
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.341E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.5955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1162  (months      )
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1315
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2734
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 17.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  1.06E+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 =  70.7840 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 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    :  6.835E+004
      Log Koc:  4.835 

 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 = 2.587 (BCF = 386.1)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+012  hours   (4.526E+010 days)
    Half-Life from Model Lake : 1.185E+013  hours   (4.938E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       3.14e-005       3.63         1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement