ChemSpider 2D Image | 1-Butyl-5-oxo-3-pyrrolidinecarboxylic acid | C9H15NO3

1-Butyl-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC9H15NO3
  • Average mass185.220 Da
  • Monoisotopic mass185.105194 Da
  • ChemSpider ID2284357

More details:

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

1-Butyl-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-Butyl-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-Butyl-5-oxopyrrolidine-3-carboxylic acid
256-084-6 [EINECS]
3-Pyrrolidinecarboxylic acid, 1-butyl-5-oxo- [ACD/Index Name]
43094-86-6 [RN]
Acide 1-butyl-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
[43094-86-6] [RN]
1-butyl-5-oxopyrrolidine-3-carboxylicacid
VS-01066

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

MFCD04989720 [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: 375.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±6.0 kJ/mol
    Flash Point: 180.9±25.9 °C
    Index of Refraction: 1.501
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): -0.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.33
    ACD/LogD (pH 7.4): -2.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 159.1±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  1.768e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.981e+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 :   5.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.299E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -10.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0506
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3986  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4406  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6694
   Biowin6 (MITI Non-Linear Model):   0.7007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0649
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 11.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.0388 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9922 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.06
      Log Koc:  1.081 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.451E+009  hours   (6.047E+007 days)
    Half-Life from Model Lake : 1.583E+010  hours   (6.597E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.92e-005       8.28         1000       
   Water     33.1            208          1000       
   Soil      66.9            416          1000       
   Sediment  0.0591          1.87e+003    0          
     Persistence Time: 393 hr

    Click to predict properties on the Chemicalize site


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