ChemSpider 2D Image | Blattellaquinone | C12H14O4


  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID9553964

More details:

Featured data source

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

(3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl 3-methylbutanoate [ACD/IUPAC Name]
(3,6-Dioxo-1,4-cyclohexadien-1-yl)methyl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-Méthylbutanoate de (3,6-dioxo-1,4-cyclohexadién-1-yl)méthyle [French] [ACD/IUPAC Name]
849762-24-9 [RN]
Butanoic acid, 3-methyl-, (3,6-dioxo-1,4-cyclohexadien-1-yl)methyl ester [ACD/Index Name]
(3,6-Dioxocyclohexa-1,4-dien-1-yl)methyl 3-methylbutanoate
(3,6-dioxocyclohexa-1,4-dienyl)methyl 3-methylbutanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 314.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 136.2±22.1 °C
Index of Refraction: 1.504
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.31
ACD/KOC (pH 5.5): 197.56
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.31
ACD/KOC (pH 7.4): 197.56
Polar Surface Area: 60 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 191.5±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000275 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):  1105
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  488.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8296
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8033  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6977
   Biowin6 (MITI Non-Linear Model):   0.7515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2694
 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):  0.0367 Pa (0.000275 mm Hg)
  Log Koa (Koawin est  ): 11.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  0.0304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00295 
       Mackay model           :  0.0065 
       Octanol/air (Koa) model:  0.709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4725 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.346 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00472 (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 :  4.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.952  days   
  Kb Half-Life at pH 7:       4.544  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.636 (BCF = 4.322)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.234E+007  hours   (3.431E+006 days)
    Half-Life from Model Lake : 8.983E+008  hours   (3.743E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000214        8.64         1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 678 hr


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