ChemSpider 2D Image | 3H-1,2-dihydro-1-pyrrolizinone | C7H7NO

3H-1,2-dihydro-1-pyrrolizinone

  • Molecular FormulaC7H7NO
  • Average mass121.137 Da
  • Monoisotopic mass121.052765 Da
  • ChemSpider ID87865

More details:

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

17266-64-7 [RN]
1H-Pyrrolizin-1-one, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1H-pyrrolizin-1-on [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-pyrrolizin-1-one [ACD/IUPAC Name]
2,3-Dihydro-1H-pyrrolizin-1-one [French] [ACD/IUPAC Name]
3H-1,2-dihydro-1-pyrrolizinone
17629-26-4 [RN]
1H-Pyrrolizin-1-one,2,3-dihydro-(6CI,7CI,8CI,9CI)
2,3-dihydro-1h-pyrrolizine-1-one
2,3-dihydropyrrolizin-1-one
More...

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

292J811G3P [DBID]
AN-974/25035003 [DBID]
NSC 116800 [DBID]
NSC116800 [DBID]
UNII:292J811G3P [DBID]
ZINC01706477 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 231.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 93.5±18.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 34.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.53
    ACD/KOC (pH 5.5): 187.72
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.53
    ACD/KOC (pH 7.4): 187.72
    Polar Surface Area: 22 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 96.0±7.0 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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.104  (Modified Grain method)
    Subcooled liquid VP: 0.123 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):  1.407e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6967
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.6672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0821
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 6.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  3.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  3.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1577 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.48
      Log Koc:  1.703 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4159  hours   (173.3 days)
    Half-Life from Model Lake : 4.546E+004  hours   (1894 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.314           2.49         1000       
   Water     43.3            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 369 hr

    Click to predict properties on the Chemicalize site


    Advertisement