ChemSpider 2D Image | tert-butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate | C12H19NO3

tert-butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

  • Molecular FormulaC12H19NO3
  • Average mass225.284 Da
  • Monoisotopic mass225.136490 Da
  • ChemSpider ID9173882

More details:

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

148404-28-8 [RN]
2-Methyl-2-propanyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-oxohexahydrocyclopenta[c]pyrrol-2(1H)-carboxylat [German] [ACD/IUPAC Name]
5-Oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyrrole-2(1H)-carboxylic acid, hexahydro-5-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
tert-butyl 5-Oxo-hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate
(3aR,6aS)-5-Oxo-hexahydro-cyclopenta[c]pyrrole-2-carboxylic acid tert-butyl ester
[146231-54-1] [RN]
[148404-28-8] [RN]
More...

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

148404-28-8; 146231-54-1 [DBID]
CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 325.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 150.8±25.9 °C
    Index of Refraction: 1.507
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.71
    ACD/KOC (pH 5.5): 89.01
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.71
    ACD/KOC (pH 7.4): 89.01
    Polar Surface Area: 47 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 197.7±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000378  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  1979
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4173.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.662E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -8.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5427
   Biowin2 (Non-Linear Model)     :   0.2047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2888
   Biowin6 (MITI Non-Linear Model):   0.1706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5299
 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):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 9.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7104 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.4
      Log Koc:  2.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.393 (BCF = 2.471)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.415E+006  hours   (2.673E+005 days)
    Half-Life from Model Lake : 6.998E+007  hours   (2.916E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00161         10.4         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement