ChemSpider 2D Image | 1-Cyclohexyl-5-oxo-3-pyrrolidinecarboxylic acid | C11H17NO3

1-Cyclohexyl-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID208368

More details:

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

1-Cyclohexyl-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-Cyclohexyl-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-Cyclohexyl-5-oxopyrrolidine-3-carboxylic acid
1-Cyclohexyl-5-oxo-pyrrolidine-3-carboxylic acid
3-Pyrrolidinecarboxylic acid, 1-cyclohexyl-5-oxo- [ACD/Index Name]
6304-56-9 [RN]
Acide 1-cyclohexyl-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
??? 3-pyrrolidinecarboxylic acid, 1-cyclohexyl-5-oxo-
[6304-56-9] [RN]
1-CYCLOHEXYL-5-OXO-PYRROLIDINE-3-CARBOXYLICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00661183 [DBID]
A3076/0130088 [DBID]
BAS 04202613 [DBID]
NSC42973 [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: 422.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±6.0 kJ/mol
    Flash Point: 209.5±26.8 °C
    Index of Refraction: 1.553
    Molar Refractivity: 54.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): -0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.98
    ACD/LogD (pH 7.4): -2.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 168.6±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-006  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  2722
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2695e+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 :   4.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -10.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9298
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0427  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1339  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5544
   Biowin6 (MITI Non-Linear Model):   0.4611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3062
 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):  0.00308 Pa (2.31E-005 mm Hg)
  Log Koa (Koawin est  ): 12.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000974 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.034 
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6518 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0531 (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: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.993E+009  hours   (8.304E+007 days)
    Half-Life from Model Lake : 2.174E+010  hours   (9.059E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.54e-006       6.02         1000       
   Water     31.1            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 636 hr

    Click to predict properties on the Chemicalize site


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