ChemSpider 2D Image | Methyl 4-hydroxybicyclo[2.2.2]octane-1-carboxylate | C10H16O3

Methyl 4-hydroxybicyclo[2.2.2]octane-1-carboxylate

  • Molecular FormulaC10H16O3
  • Average mass184.232 Da
  • Monoisotopic mass184.109940 Da
  • ChemSpider ID13574235

More details:

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

23062-53-5 [RN]
4-Hydroxybicyclo[2.2.2]octane-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-1-carboxylic acid, 4-hydroxy-, methyl ester [ACD/Index Name]
Methyl 4-hydroxybicyclo[2.2.2]octane-1-carboxylate [ACD/IUPAC Name]
Methyl-4-hydroxybicyclo[2.2.2]octan-1-carboxylat [German] [ACD/IUPAC Name]
COC(=O)C12CCC(O)(CC1)CC2
emolecules43472514
methyl 4-hydroxybicyclo<2.2.2>octane-1-carboxylate
methyl4-hydroxybicyclo[2.2.2]octane-1-carboxylate
MFCD18837585 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06804544 [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: 257.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±6.0 kJ/mol
    Flash Point: 102.7±20.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.01
    ACD/KOC (pH 5.5): 140.32
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.01
    ACD/KOC (pH 7.4): 140.32
    Polar Surface Area: 47 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 147.1±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00109  (Modified Grain method)
    Subcooled liquid VP: 0.0023 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):  7953
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.323E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -6.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4662
   Biowin2 (Non-Linear Model)     :   0.7361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7618
   Biowin6 (MITI Non-Linear Model):   0.8687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4602
 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):  0.307 Pa (0.0023 mm Hg)
  Log Koa (Koawin est  ): 7.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  2.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000353 
       Mackay model           :  0.000782 
       Octanol/air (Koa) model:  0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6933 E-12 cm3/molecule-sec
      Half-Life =     0.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.97
      Log Koc:  1.040 

 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 = 0.499 (BCF = 3.154)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.772E+004  hours   (3655 days)
    Half-Life from Model Lake :  9.57E+005  hours   (3.988E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0918          14.5         1000       
   Water     32.6            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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