ChemSpider 2D Image | Ethyl 4-methylenecyclohexanecarboxylate | C10H16O2

Ethyl 4-methylenecyclohexanecarboxylate

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID10333885

More details:






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

4-Méthylènecyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-methylene-, ethyl ester [ACD/Index Name]
Ethyl 4-methylenecyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl-4-methylencyclohexancarboxylat [German] [ACD/IUPAC Name]
[145576-28-9]
145576-28-9 [RN]
ED-0231
Ethyl 4-methyl-1H-indole-2-carboxylate [ACD/IUPAC Name]
ethyl 4-methylenyl-1-cyclohexanecarboxylate
ethyl 4-methylidenecyclohexane-1-carboxylate
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 214.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 74.1±11.8 °C
Index of Refraction: 1.459
Molar Refractivity: 47.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.63
ACD/KOC (pH 5.5): 1088.02
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.63
ACD/KOC (pH 7.4): 1088.02
Polar Surface Area: 26 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 30.5±5.0 dyne/cm
Molar Volume: 174.4±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.174  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  58.88
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  314.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-004  atm-m3/mole
   Group Method:   8.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.542E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -1.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7089
   Biowin6 (MITI Non-Linear Model):   0.8081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3667
 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):  21.5 Pa (0.161 mm Hg)
  Log Koa (Koawin est  ): 5.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-007 
       Octanol/air (Koa) model:  4.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  3.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0953 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 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): 8.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.6
      Log Koc:  2.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.029 (BCF = 107)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.876  hours
    Half-Life from Model Lake :      216.5  hours   (9.021 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.50  percent
    Total to Air:                3.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.454           3.65         1000       
   Water     21.3            360          1000       
   Soil      77.3            720          1000       
   Sediment  1.02            3.24e+003    0          
     Persistence Time: 440 hr




                    

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