ChemSpider 2D Image | Methyl 3-butyryl-4-methoxy-6,6-dimethyl-2-oxo-3-cyclohexene-1-carboxylate | C15H22O5

Methyl 3-butyryl-4-methoxy-6,6-dimethyl-2-oxo-3-cyclohexene-1-carboxylate

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID2369881

More details:

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

3-Butyryl-4-méthoxy-6,6-diméthyl-2-oxo-3-cyclohexène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-carboxylic acid, 4-methoxy-6,6-dimethyl-2-oxo-3-(1-oxobutyl)-, methyl ester [ACD/Index Name]
Methyl 3-butyryl-4-methoxy-6,6-dimethyl-2-oxo-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Methyl-3-butyryl-4-methoxy-6,6-dimethyl-2-oxo-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
methyl 3-butanoyl-4-methoxy-6,6-dimethyl-2-oxocyclohex-3-enecarboxylate

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

BAS 00701562 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 420.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 185.2±28.8 °C
Index of Refraction: 1.483
Molar Refractivity: 72.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.22
ACD/KOC (pH 5.5): 489.85
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.68
ACD/KOC (pH 7.4): 483.25
Polar Surface Area: 70 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 254.7±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-006  (Modified Grain method)
    Subcooled liquid VP: 5.73E-005 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):  1829
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  840.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2697
   Biowin2 (Non-Linear Model)     :   0.0484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6535
   Biowin6 (MITI Non-Linear Model):   0.4608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7938
 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):  0.00764 Pa (5.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4569 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.0222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.138 (BCF = 1.373)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+008  hours   (5.881E+006 days)
    Half-Life from Model Lake :  1.54E+009  hours   (6.416E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.98e-005       0.332        1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form