ChemSpider 2D Image | 1-(4-Methylphenyl)-5-oxo-N-(1-phenylethyl)-3-pyrrolidinecarboxamide | C20H22N2O2

1-(4-Methylphenyl)-5-oxo-N-(1-phenylethyl)-3-pyrrolidinecarboxamide

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID2362044

More details:






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

1-(4-Methylphenyl)-5-oxo-N-(1-phenylethyl)-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-5-oxo-N-(1-phenylethyl)-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Méthylphényl)-5-oxo-N-(1-phényléthyl)-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-methylphenyl)-5-oxo-N-(1-phenylethyl)- [ACD/Index Name]
(3S)-1-(4-methylphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-N-(phenylethyl)carboxamide
1-(4-methylphenyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
328013-14-5 [RN]
5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid (1-phenyl-ethyl)-amide
AC1MJ74L
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0835/0039169 [DBID]
AG-205/40148013 [DBID]
BAS 00447768 [DBID]
EU-0017536 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.8±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.51
ACD/KOC (pH 5.5): 686.98
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.51
ACD/KOC (pH 7.4): 686.99
Polar Surface Area: 49 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 274.8±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-011  (Modified Grain method)
    Subcooled liquid VP: 5.22E-009 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):  84.77
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1971
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1642
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5592
 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):  6.96E-007 Pa (5.22E-009 mm Hg)
  Log Koa (Koawin est  ): 12.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31 
       Octanol/air (Koa) model:  0.311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3777 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.296E+004
      Log Koc:  4.113 

 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 = 1.129 (BCF = 13.47)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+008  hours   (9.461E+006 days)
    Half-Life from Model Lake : 2.477E+009  hours   (1.032E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.00951         5.2          1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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