ChemSpider 2D Image | 1-(4-Ethylphenyl)-N-mesityl-5-oxo-3-pyrrolidinecarboxamide | C22H26N2O2

1-(4-Ethylphenyl)-N-mesityl-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID2362050

More details:

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

1-(4-Ethylphenyl)-N-mesityl-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-N-mesityl-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Éthylphényl)-N-mésityl-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Ethylphenyl)-N-mesityl-5-oxopyrrolidine-3-carboxamide
3-Pyrrolidinecarboxamide, 1-(4-ethylphenyl)-5-oxo-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
(3S)-1-(4-ethylphenyl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]-N-(2,4,6-trimethylphenyl)carboxamide
1-(4-ethylphenyl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
1-(4-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
302560-80-1 [RN]
More...

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

A1052/0049314 [DBID]
BAS 00447786 [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: 589.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.3±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 305.70
    ACD/KOC (pH 5.5): 2091.54
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 305.98
    ACD/KOC (pH 7.4): 2093.43
    Polar Surface Area: 49 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 300.7±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-012  (Modified Grain method)
    Subcooled liquid VP: 8.78E-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):  15.13
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -9.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2197
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0169  (months      )
   Biowin4 (Primary Survey Model) :   3.4788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0931
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3895
 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):  1.17E-007 Pa (8.78E-010 mm Hg)
  Log Koa (Koawin est  ): 12.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.6 
       Octanol/air (Koa) model:  0.356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5578 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.539 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    :  4.838E+004
      Log Koc:  4.685 

 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 = 1.653 (BCF = 44.95)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.65E+007  hours   (2.354E+006 days)
    Half-Life from Model Lake : 6.163E+008  hours   (2.568E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0648          5.08         1000       
   Water     12.8            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.371           1.3e+004     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement