ChemSpider 2D Image | Methyl 2,2-dimethyl-6-methylenecyclohexanecarboxylate | C11H18O2

Methyl 2,2-dimethyl-6-methylenecyclohexanecarboxylate

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID9270402

More details:






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

2,2-Dime​thyl-6-me​thylenecyclohexa​necarboxy​lic acid​ methyl e​ster
2,2-Diméthyl-6-méthylènecyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
432-350-9 [EINECS]
Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester [ACD/Index Name]
L6YTJ BVO1 C1 C1 [WLN]
Methyl 2,2-dimethyl-6-methylenecyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-2,2-dimethyl-6-methylencyclohexancarboxylat [German] [ACD/IUPAC Name]
81752-87-6 [RN]
CYCLOHEXANECARBOXYLIC ACID 2 2-DIMETHYL-6-METHYLENE- METHYL ESTER
methyl 2,2-dimethyl-6-methylene-1-cyclohexanecarboxylate
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 215.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 75.0±11.8 °C
Index of Refraction: 1.459
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.03
ACD/KOC (pH 5.5): 1109.48
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.03
ACD/KOC (pH 7.4): 1109.48
Polar Surface Area: 26 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 29.6±5.0 dyne/cm
Molar Volume: 191.3±5.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.145  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.88
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -1.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6665
   Biowin6 (MITI Non-Linear Model):   0.6909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0326
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 5.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  7.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  6.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6668 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.265 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.8
      Log Koc:  2.498 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.322 (BCF = 209.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000656 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.583  hours
    Half-Life from Model Lake :      141.4  hours   (5.891 days)

 Removal In Wastewater Treatment:
    Total removal:              40.72  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    24.00  percent
    Total to Air:               16.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.302           3.78         1000       
   Water     10.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 906 hr




                    

Click to predict properties on the Chemicalize site






Advertisement