ChemSpider 2D Image | Ethyl 2-ethyl-3,6,6-trimethyl-1-cyclohexene-1-carboxylate | C14H24O2

Ethyl 2-ethyl-3,6,6-trimethyl-1-cyclohexene-1-carboxylate

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID152989

More details:






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

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester [ACD/Index Name]
2-Éthyl-3,6,6-triméthyl-1-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
305-029-5 [EINECS]
Ethyl 2-ethyl-3,6,6-trimethyl-1-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl-2-ethyl-3,6,6-trimethyl-1-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
1-CYCLOHEXENE-1-CARBOXYLIC ACID 2-ETHYL-3,6,6-TRIMETHYL-,ETHYL ESTER
94333-50-3 [RN]
Ethyl 2-ethyl-3,6,6-trimethylcyclohex-1-ene-1-carboxylate
ethyl 2-ethyl-3,6,6-trimethylcyclohexenecarboxylate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 109.7±18.9 °C
Index of Refraction: 1.451
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2524.59
ACD/KOC (pH 5.5): 9481.66
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2524.59
ACD/KOC (pH 7.4): 9481.66
Polar Surface Area: 26 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 245.8±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00368  (Modified Grain method)
    Subcooled liquid VP: 0.00746 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):  0.8374
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -1.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6310
   Biowin2 (Non-Linear Model)     :   0.8984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6088
   Biowin6 (MITI Non-Linear Model):   0.5483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1272
 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):  0.995 Pa (0.00746 mm Hg)
  Log Koa (Koawin est  ): 6.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-006 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9771 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.732 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1125
      Log Koc:  3.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.439 (BCF = 2749)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.298  hours
    Half-Life from Model Lake :      150.7  hours   (6.277 days)

 Removal In Wastewater Treatment:
    Total removal:              87.55  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    83.46  percent
    Total to Air:                3.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0736          1.47         1000       
   Water     6.02            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  30.5            8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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