ChemSpider 2D Image | 4-Isobutyl-2-pyrrolidinone | C8H15NO


  • Molecular FormulaC8H15NO
  • Average mass141.211 Da
  • Monoisotopic mass141.115356 Da
  • ChemSpider ID10627785

More details:

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

2-Pyrrolidinone, 4-(2-methylpropyl)- [ACD/Index Name]
4-Isobutyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
4-Isobutyl-2-pyrrolidinone [ACD/IUPAC Name]
4-Isobutyl-2-pyrrolidinone [French] [ACD/IUPAC Name]
61312-87-6 [RN]
(4RS)-4-(2-Methylpropyl)pyrrolidin-2-one (4-Isobutylpyrrolidin-2-one
(4RS)-4-(2-Methylpropyl)pyrrolidin-2-one (4-Isobutylpyrrolidin-2-one; (RS)-Pregabalin Lactam)
(RS)-Pregabalin Lactam)

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 269.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 152.3±3.7 °C
    Index of Refraction: 1.445
    Molar Refractivity: 40.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.23
    ACD/KOC (pH 5.5): 113.77
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.23
    ACD/KOC (pH 7.4): 113.77
    Polar Surface Area: 29 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 28.0±3.0 dyne/cm
    Molar Volume: 152.2±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) =  1.50
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  288.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  75.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
        Subcooled liquid VP: 0.00358 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):  4334
           log Kow used: 1.50 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  24769 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.46E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.059E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.50  (KowWin est)
      Log Kaw used:  -5.739  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.239
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8905
       Biowin2 (Non-Linear Model)     :   0.9757
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8329  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8494  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4701
       Biowin6 (MITI Non-Linear Model):   0.5117
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2314
     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):  0.477 Pa (0.00358 mm Hg)
      Log Koa (Koawin est  ): 7.239
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.28E-006 
           Octanol/air (Koa) model:  4.26E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000227 
           Mackay model           :  0.000503 
           Octanol/air (Koa) model:  0.00034 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.5256 E-12 cm3/molecule-sec
          Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.253 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000365 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  150.4
          Log Koc:  2.177 
     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 = 0.455 (BCF = 2.851)
           log Kow used: 1.50 (estimated)
     Volatilization from Water:
        Henry LC:  4.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.56E+004  hours   (650 days)
        Half-Life from Model Lake : 1.703E+005  hours   (7095 days)
     Removal In Wastewater Treatment:
        Total removal:               1.98  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.88  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       0.553           12.5         1000       
       Water     32.8            360          1000       
       Soil      66.6            720          1000       
       Sediment  0.0779          3.24e+003    0          
         Persistence Time: 510 hr

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