ChemSpider 2D Image | 5-Norbornene-2-carboxylic t-Butyl ester | C12H18O2

5-Norbornene-2-carboxylic t-Butyl ester

  • Molecular FormulaC12H18O2
  • Average mass194.270 Da
  • Monoisotopic mass194.130676 Da
  • ChemSpider ID10637684

More details:

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

1,1-Dimethylethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
154970-45-3 [RN]
2-Methyl-2-propanyl bicyclo[2.2.1]hept-5-ene-2-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-bicyclo[2.2.1]hept-5-en-2-carboxylat [German] [ACD/IUPAC Name]
5-Norbornene-2-carboxylic t-Butyl ester
Bicyclo[2.2.1]hept-5-ène-2-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
[154970-45-3] [RN]
[4-(4-BENZYLPIPERAZIN-1-YL)PHENYL]METHANOL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 243.1±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 92.2±9.0 °C
    Index of Refraction: 1.502
    Molar Refractivity: 54.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 256.59
    ACD/KOC (pH 5.5): 1845.61
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 256.59
    ACD/KOC (pH 7.4): 1845.61
    Polar Surface Area: 26 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 185.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0611  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.71
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.633E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -1.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6453
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6359
   Biowin6 (MITI Non-Linear Model):   0.4906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1663
 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):  7.75 Pa (0.0581 mm Hg)
  Log Koa (Koawin est  ): 5.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-007 
       Octanol/air (Koa) model:  7.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.1E-005 
       Octanol/air (Koa) model:  5.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3717 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.091 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  558.5
      Log Koc:  2.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.934E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.136  years  
  Kb Half-Life at pH 7:      11.355  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.133 (BCF = 135.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.000384 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.548  hours
    Half-Life from Model Lake :      155.6  hours   (6.482 days)

 Removal In Wastewater Treatment:
    Total removal:              28.99  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    16.47  percent
    Total to Air:               12.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0843          1.03         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 900 hr

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