ChemSpider 2D Image | Ethyl 2-[4-(2-methyl-2-propanyl)cyclohexylidene]propanoate | C15H26O2

Ethyl 2-[4-(2-methyl-2-propanyl)cyclohexylidene]propanoate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID9032830
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[4-(2-Méthyl-2-propanyl)cyclohexylidène]propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[4-(2-methyl-2-propanyl)cyclohexylidene]propanoate [ACD/IUPAC Name]
Ethyl-2-[4-(2-methyl-2-propanyl)cyclohexyliden]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[4-(1,1-dimethylethyl)cyclohexylidene]-, ethyl ester [ACD/Index Name]
1-(4-(dimethylamino)phenyl)-2,2,2-trifluoroethanone
503003-76-7 [RN]
ethyl 2-(4-(tert-butyl)cyclohexylidene)propanoate
ethyl-2-(4-(tert-butyl)cyclohexylidene)propanoate
MFCD22381836

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

Density: 0.9±0.1 g/cm3
Boiling Point: 303.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 136.6±10.4 °C
Index of Refraction: 1.473
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4318.49
ACD/KOC (pH 5.5): 13923.98
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4318.49
ACD/KOC (pH 7.4): 13923.98
Polar Surface Area: 26 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 251.1±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00277  (Modified Grain method)
    Subcooled liquid VP: 0.0041 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):  0.2678
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-003  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.244E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -1.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6243
   Biowin2 (Non-Linear Model)     :   0.8787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5572
   Biowin6 (MITI Non-Linear Model):   0.4582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1388
 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):  0.547 Pa (0.0041 mm Hg)
  Log Koa (Koawin est  ): 7.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-006 
       Octanol/air (Koa) model:  2.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000198 
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  0.000235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5333 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.000319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3112
      Log Koc:  3.493 

 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 = 3.817 (BCF = 6567)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.162  hours
    Half-Life from Model Lake :        153  hours   (6.377 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    89.51  percent
    Total to Air:                1.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0177          0.515        1000       
   Water     4.03            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  49              8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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