ChemSpider 2D Image | 5-Oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxylic acid | C13H15NO3

5-Oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC13H15NO3
  • Average mass233.263 Da
  • Monoisotopic mass233.105194 Da
  • ChemSpider ID179927

More details:

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

30380-70-2 [RN]
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(2-phenylethyl)- [ACD/Index Name]
5-Oxo-1-(2-phenylethyl)-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
5-Oxo-1-(2-phenylethyl)-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylic acid
Acide 5-oxo-1-(2-phényléthyl)-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
[30380-70-2] [RN]
2-iodo-1,4-dimethyl-benzene
2-Iodo-1,4-dimethylbenzene [ACD/IUPAC Name]
5-22-06-00044 [Beilstein]
More...

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

MFCD00973748 [DBID]
BRN 0220839 [DBID]
ChemDiv3_014417 [DBID]
EU-0066681 [DBID]
MLS000570337 [DBID]
SMR000150392 [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: 471.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 238.7±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 62.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.27
    ACD/LogD (pH 7.4): -1.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 186.8±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 3.75E-006 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):  2389
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10866 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 :   2.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -11.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1021
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9412  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0385  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4127
   Biowin6 (MITI Non-Linear Model):   0.2811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1004
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0005 Pa (3.75E-006 mm Hg)
  Log Koa (Koawin est  ): 13.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  4.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2570 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.6
      Log Koc:  2.154 

 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: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.548E+010  hours   (1.479E+009 days)
    Half-Life from Model Lake : 3.871E+011  hours   (1.613E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.97e-007       7.49         1000       
   Water     31.9            360          1000       
   Soil      68              720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 629 hr

    Click to predict properties on the Chemicalize site


    Advertisement