ChemSpider 2D Image | N-Butyl-1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxamide | C17H24N2O2

N-Butyl-1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID2164354

More details:

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

3-Pyrrolidinecarboxamide, N-butyl-1-(4-ethylphenyl)-5-oxo- [ACD/Index Name]
N-Butyl-1-(4-ethylphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-Butyl-1-(4-ethylphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-Butyl-1-(4-éthylphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
[425606-85-5] [RN]
1-(4-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid butylamide
425606-85-5 [RN]
BS-5221
MFCD02219262
N-butyl[1-(4-ethylphenyl)-5-oxopyrrolidin-3-yl]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01199521 [DBID]
BIM-0009979.P001 [DBID]
CBMicro_010045 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 563.7±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±29.8 °C
    Index of Refraction: 1.543
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.44
    ACD/KOC (pH 5.5): 624.32
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.44
    ACD/KOC (pH 7.4): 624.33
    Polar Surface Area: 49 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 262.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-010  (Modified Grain method)
    Subcooled liquid VP: 6.19E-008 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):  184.1
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  827.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.542E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1936
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6769  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0431  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2856
   Biowin6 (MITI Non-Linear Model):   0.1191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4027
 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):  8.25E-006 Pa (6.19E-008 mm Hg)
  Log Koa (Koawin est  ): 10.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.00726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9414 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2362
      Log Koc:  3.373 

 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 = 1.005 (BCF = 10.13)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.42E+006  hours   (3.092E+005 days)
    Half-Life from Model Lake : 8.094E+007  hours   (3.373E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.022           5.71         1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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