ChemSpider 2D Image | 5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxylic acid | C10H15NO4

5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxylic acid

  • Molecular FormulaC10H15NO4
  • Average mass213.230 Da
  • Monoisotopic mass213.100113 Da
  • ChemSpider ID2411418

More details:

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

3-Pyrrolidinecarboxylic acid, 5-oxo-1-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
5-oxo-1-(oxolan-2-ylmethyl)pyrrolidine-3-carboxylic acid
5-Oxo-1-(tetrahydro-2-furanylmethyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
5-Oxo-1-(tetrahydro-2-furanylmethyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
5-oxo-1-(tetrahydrofuran-2-ylmethyl)pyrrolidine-3-carboxylic acid
5-oxo-1-[(oxolan-2-yl)methyl]pyrrolidine-3-carboxylic acid
842972-22-9 [RN]
Acide 5-oxo-1-(tétrahydro-2-furanylméthyl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
(3S)-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-3-carboxylic acid
3-pyrrolidinecarboxylic acid, 5-oxo-1-[(tetrahydro-2-furanyl)methyl]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10150372 [DBID]
MFCD04989719 [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: 449.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±6.0 kJ/mol
    Flash Point: 225.5±24.6 °C
    Index of Refraction: 1.543
    Molar Refractivity: 51.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.05
    ACD/LogD (pH 5.5): -1.79
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 161.9±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 2.06E-005 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):  8.264e+004
       log Kow used: -0.40 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.972E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -13.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.4715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0297  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1214  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5600
   Biowin6 (MITI Non-Linear Model):   0.4101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2974
 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):  0.00275 Pa (2.06E-005 mm Hg)
  Log Koa (Koawin est  ): 13.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  6.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.038 
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6841 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0592 (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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+012  hours   (9.979E+010 days)
    Half-Life from Model Lake : 2.613E+013  hours   (1.089E+012 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       8.79e-009       5.38         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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