ChemSpider 2D Image | 1H-pyrrol-2(5H)-one | C4H5NO

1H-pyrrol-2(5H)-one

  • Molecular FormulaC4H5NO
  • Average mass83.089 Da
  • Monoisotopic mass83.037117 Da
  • ChemSpider ID553567

More details:

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

1,5-Dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1,5-Dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1,5-Dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1H-pyrrol-2(5H)-one
2H-Pyrrol-2-one, 1,5-dihydro- [ACD/Index Name]
"1,5-DIHYDROPYRROL-2-ONE"
"1,5-DIHYDROPYRROL-2-ONE"|"2,5-DIHYDRO-1H-PYRROL-2-ONE"
"2,5-DIHYDRO-1H-PYRROL-2-ONE"
[4031-15-6] [RN]
1,2-dihydropyrrol-5-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 292.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 159.2±7.6 °C
    Index of Refraction: 1.489
    Molar Refractivity: 21.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.17
    ACD/LogD (pH 5.5): -0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.27
    ACD/LogD (pH 7.4): -0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.27
    Polar Surface Area: 29 Å2
    Polarizability: 8.5±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 74.5±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0293  (Modified Grain method)
    Subcooled liquid VP: 0.0472 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):  3.676e+005
       log Kow used: -0.53 (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:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.714E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -6.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9181
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9613  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9333  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6237
   Biowin6 (MITI Non-Linear Model):   0.7869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0011
 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):  6.29 Pa (0.0472 mm Hg)
  Log Koa (Koawin est  ): 6.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-007 
       Octanol/air (Koa) model:  2.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-005 
       Mackay model           :  3.81E-005 
       Octanol/air (Koa) model:  2.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2308 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.86
      Log Koc:  1.227 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.918E+004  hours   (3299 days)
    Half-Life from Model Lake : 8.639E+005  hours   (3.6E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           8.6          1000       
   Water     39.9            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 535 hr

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