ChemSpider 2D Image | Ethyl 1-acetyl-4-methyl-6-propyl-3-cyclohexene-1-carboxylate | C15H24O3

Ethyl 1-acetyl-4-methyl-6-propyl-3-cyclohexene-1-carboxylate

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID2286650

More details:

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

1-Acétyl-4-méthyl-6-propyl-3-cyclohexène-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
281-170-5 [EINECS]
3-Cyclohexene-1-carboxylic acid, 1-acetyl-4-methyl-6-propyl-, ethyl ester [ACD/Index Name]
83878-03-9 [RN]
Ethyl 1-acetyl-4-methyl-6-propyl-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Ethyl 1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate
Ethyl-1-acetyl-4-methyl-6-propyl-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
Ethyl1-acetyl-4-methyl-6-propylcyclohex-3-ene-1-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 325.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 138.1±27.9 °C
Index of Refraction: 1.465
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 471.70
ACD/KOC (pH 5.5): 2853.72
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 471.70
ACD/KOC (pH 7.4): 2853.72
Polar Surface Area: 43 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 255.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00017  (Modified Grain method)
    Subcooled liquid VP: 0.000687 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):  14.1
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.003E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -4.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6245
   Biowin2 (Non-Linear Model)     :   0.7906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6984
   Biowin6 (MITI Non-Linear Model):   0.6587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2326
 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):  0.0916 Pa (0.000687 mm Hg)
  Log Koa (Koawin est  ): 8.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-005 
       Octanol/air (Koa) model:  3.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.003 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7669 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  378.6
      Log Koc:  2.578 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.301E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.688E+004  years  
  Kb Half-Life at pH 7: 1.688E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.196 (BCF = 157)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1015  hours   (42.28 days)
    Half-Life from Model Lake :  1.12E+004  hours   (466.8 days)

 Removal In Wastewater Treatment:
    Total removal:              20.46  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.17  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0226          0.504        1000       
   Water     17.6            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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