ChemSpider 2D Image | 3-pyrrolidone | C4H7NO

3-pyrrolidone

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID203312

More details:

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

3-Pyrrolidinon [German] [ACD/IUPAC Name]
3-Pyrrolidinone [ACD/Index Name] [ACD/IUPAC Name]
3-Pyrrolidinone [French] [ACD/Index Name] [ACD/IUPAC Name]
3-pyrrolidone
96-42-4 [RN]
MFCD07368170 [MDL number]
Pyrrolidin-3-one
[96-42-4] [RN]
3760-52-9 [RN]
3-Oxopyrrolidine
More...

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

CCRIS 4693 [DBID]
NSC31423 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 156.0±23.0 °C at 760 mmHg
    Vapour Pressure: 2.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.3±3.0 kJ/mol
    Flash Point: 79.9±22.8 °C
    Index of Refraction: 1.452
    Molar Refractivity: 21.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.10
    ACD/LogD (pH 5.5): -2.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.53
    Polar Surface Area: 29 Å2
    Polarizability: 8.7±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 81.2±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -5.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8677
   Biowin2 (Non-Linear Model)     :   0.9211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0131  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6692
   Biowin6 (MITI Non-Linear Model):   0.7904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2614
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  227 Pa (1.7 mm Hg)
  Log Koa (Koawin est  ): 4.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  1.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-007 
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  1.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4016 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.636
      Log Koc:  0.666 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5485  hours   (228.5 days)
    Half-Life from Model Lake : 5.991E+004  hours   (2496 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.352           2.87         1000       
   Water     46.7            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 362 hr

    Click to predict properties on the Chemicalize site


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