ChemSpider 2D Image | 1-Allyl-5-oxo-3-pyrrolidinecarboxylic acid | C8H11NO3

1-Allyl-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC8H11NO3
  • Average mass169.178 Da
  • Monoisotopic mass169.073898 Da
  • ChemSpider ID2404464

More details:

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

16199-99-8 [RN]
1-Allyl-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-Allyl-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-Allyl-5-oxopyrrolidine-3-carboxylic acid
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-propen-1-yl)- [ACD/Index Name]
5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxylic acid
Acide 1-allyl-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
[16199-99-8] [RN]
1-Allyl-5-oxo-pyrrolidine-3-carboxylic acid
1-allyl-5-oxo-pyrrolidine-3-carboxylicacid
More...

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

MFCD03670868 [DBID]
A3554/0150689 [DBID]
BAS 05465576 [DBID]
EU-0082559 [DBID]
IFLab1_005261 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 380.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±6.0 kJ/mol
    Flash Point: 183.9±27.9 °C
    Index of Refraction: 1.521
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): -1.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.12
    ACD/LogD (pH 7.4): -3.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 137.7±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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00022 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):  7.257e+004
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.447e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.147E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -10.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9498
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1357  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1946  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6365
   Biowin6 (MITI Non-Linear Model):   0.6273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0598
 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):  0.0293 Pa (0.00022 mm Hg)
  Log Koa (Koawin est  ): 10.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00368 
       Mackay model           :  0.00812 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6823 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0059 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.473E+009  hours   (1.03E+008 days)
    Half-Life from Model Lake : 2.697E+010  hours   (1.124E+009 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       7.25e-006       3.96         1000       
   Water     38.6            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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