ChemSpider 2D Image | Methyl bicyclo[2.2.2]octane-1-carboxylate | C10H16O2

Methyl bicyclo[2.2.2]octane-1-carboxylate

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID457188

More details:

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

2064-04-2 [RN]
Bicyclo[2.2.2]octan-1-carboxylic acid, methyl ester
Bicyclo[2.2.2]octane-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-1-carboxylic acid, methyl ester [ACD/Index Name]
Methyl bicyclo[2.2.2]octane-1-carboxylate [ACD/IUPAC Name]
Methyl-bicyclo[2.2.2]octan-1-carboxylat [German] [ACD/IUPAC Name]
31818-12-9 [RN]
COC(=O)C12CCC(CC1)CC2
MFCD29042868

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

02.04.2064 [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: 208.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.5±3.0 kJ/mol
    Flash Point: 75.9±6.0 °C
    Index of Refraction: 1.501
    Molar Refractivity: 45.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.55
    ACD/KOC (pH 5.5): 535.54
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.55
    ACD/KOC (pH 7.4): 535.54
    Polar Surface Area: 26 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 155.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.211  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  152.9
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  435.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -1.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6577
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7555  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7542
   Biowin6 (MITI Non-Linear Model):   0.8609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0865
 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):  26 Pa (0.195 mm Hg)
  Log Koa (Koawin est  ): 5.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  2.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-006 
       Mackay model           :  9.23E-006 
       Octanol/air (Koa) model:  2.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3060 E-12 cm3/molecule-sec
      Half-Life =     0.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.4
      Log Koc:  2.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.656 (BCF = 45.25)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000248 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.386  hours
    Half-Life from Model Lake :      156.6  hours   (6.525 days)

 Removal In Wastewater Treatment:
    Total removal:              15.88  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.75  percent
    Total to Air:               10.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.64            20.9         1000       
   Water     20.2            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.379           3.24e+003    0          
     Persistence Time: 404 hr

    Click to predict properties on the Chemicalize site


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