ChemSpider 2D Image | Methyl 3-dodecanoyl-2,4-dioxocyclohexanecarboxylate | C20H32O5

Methyl 3-dodecanoyl-2,4-dioxocyclohexanecarboxylate

  • Molecular FormulaC20H32O5
  • Average mass352.465 Da
  • Monoisotopic mass352.224976 Da
  • ChemSpider ID2985581

More details:






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

3-Dodecanoyl-2,4-dioxocyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2,4-dioxo-3-(1-oxododecyl)-, methyl ester [ACD/Index Name]
Methyl 3-dodecanoyl-2,4-dioxocyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-3-dodecanoyl-2,4-dioxocyclohexancarboxylat [German] [ACD/IUPAC Name]
374698-67-6 [RN]
AC1MWWTU
AGN-PC-0KZMC7
C20H32O5
MCULE-2555180013
methyl 3-dodecanoyl-2,4-dioxocyclohexane-1-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 484.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 209.2±28.8 °C
Index of Refraction: 1.478
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 27.26
ACD/KOC (pH 5.5): 88.65
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 13.43
ACD/KOC (pH 7.4): 43.67
Polar Surface Area: 78 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 333.4±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 4.77E-007 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):  0.07166
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.737E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -10.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8828
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7914  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9198
   Biowin6 (MITI Non-Linear Model):   0.8635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5458
 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):  6.36E-005 Pa (4.77E-007 mm Hg)
  Log Koa (Koawin est  ): 16.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  6.5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2080 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1630
      Log Koc:  3.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.738 (BCF = 546.7)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+009  hours   (8.609E+007 days)
    Half-Life from Model Lake : 2.254E+010  hours   (9.392E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       1.95e-005       7.73         1000       
   Water     7.46            360          1000       
   Soil      54.9            720          1000       
   Sediment  37.6            3.24e+003    0          
     Persistence Time: 1.2e+003 hr




                    

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