ChemSpider 2D Image | 1-Methyl-5-oxo-3-pyrrolidinecarboxylic acid | C6H9NO3

1-Methyl-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC6H9NO3
  • Average mass143.141 Da
  • Monoisotopic mass143.058243 Da
  • ChemSpider ID109441

More details:






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

1-Methyl-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-Methyl-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-methyl-5-oxopyrrolidine-3-carboxylic acid
255-765-5 [EINECS]
3-Pyrrolidinecarboxylic acid, 1-methyl-5-oxo- [ACD/Index Name]
Acide 1-méthyl-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
[42346-68-9]
1 - Methyl - 5 - oxopyrrolidine - 3 - carboxylic a
1 - Methyl - 5 - oxopyrrolidine - 3 - carboxylic acid
1-Methyl-2-oxopyrrolidine-4-carboxylic Acid
More...

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

MFCD00014102 [DBID]
BAS 03107228 [DBID]
BRN 0132515 [DBID]
ZERO/006063 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 361.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.7±6.0 kJ/mol
Flash Point: 172.5±25.9 °C
Index of Refraction: 1.519
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 108.5±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) =  -0.93
    Log Kow (Exper. database match) =  -1.50
       Exper. Ref:  Sasaki,H et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-005  (Modified Grain method)
    MP  (exp database):  152 deg C
    Subcooled liquid VP: 0.00083 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):  1e+006
       log Kow used: -1.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.59e+004 mg/L (32 deg C)
        Exper. Ref:  SASAKI,H ET AL. (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  15900.00
       Exper. Ref:  SASAKI,H ET AL. (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.929E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (exp database)
  Log Kaw used:  -11.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9622
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1932  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6464
   Biowin6 (MITI Non-Linear Model):   0.6850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1748
 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):  0.111 Pa (0.00083 mm Hg)
  Log Koa (Koawin est  ): 9.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  0.000807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000978 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.0607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1105 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (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: -1.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+009  hours   (1.242E+008 days)
    Half-Life from Model Lake : 3.252E+010  hours   (1.355E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.56e-006       10.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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