ChemSpider 2D Image | chabrolobenzoquinone D | C28H38O4

chabrolobenzoquinone D

  • Molecular FormulaC28H38O4
  • Average mass438.599 Da
  • Monoisotopic mass438.277008 Da
  • ChemSpider ID9457065

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,6E,10E)-6,10-Diméthyl-12-(4-méthyl-3,6-dioxo-1,4-cyclohexadién-1-yl)-2-(4-méthyl-3-pentén-1-yl)-2,6,10-dodécatriénoate de méthyle [French] [ACD/IUPAC Name]
2,6,10-Dodecatrienoic acid, 6,10-dimethyl-12-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-(4-methyl-3-penten-1-yl)-, methyl ester, (2Z,6E,10E)- [ACD/Index Name]
chabrolobenzoquinone D
Methyl (2Z,6E,10E)-6,10-dimethyl-12-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-(4-methyl-3-penten-1-yl)-2,6,10-dodecatrienoate [ACD/IUPAC Name]
Methyl-(2Z,6E,10E)-6,10-dimethyl-12-(4-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-(4-methyl-3-penten-1-yl)-2,6,10-dodecatrienoat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 569.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 240.0±30.2 °C
Index of Refraction: 1.519
Molar Refractivity: 130.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.56
ACD/LogD (pH 5.5): 7.69
ACD/BCF (pH 5.5): 410647.00
ACD/KOC (pH 5.5): 362821.78
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 410647.00
ACD/KOC (pH 7.4): 362821.78
Polar Surface Area: 60 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 430.4±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) =  9.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-011  (Modified Grain method)
    Subcooled liquid VP: 4.72E-009 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):  3.055e-005
       log Kow used: 9.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042242 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.332E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.09  (KowWin est)
  Log Kaw used:  -7.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.4885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3720
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5125
 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):  6.29E-007 Pa (4.72E-009 mm Hg)
  Log Koa (Koawin est  ): 16.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77 
       Octanol/air (Koa) model:  1.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.1300 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.981 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   138.668747 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.901 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.338E+004
      Log Koc:  4.866 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.951 (BCF = 89.38)
       log Kow used: 9.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+006  hours   (7.047E+004 days)
    Half-Life from Model Lake : 1.845E+007  hours   (7.688E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00243         0.159        1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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