ChemSpider 2D Image | chabrolobenzoquinone E | C27H38O3

chabrolobenzoquinone E

  • Molecular FormulaC27H38O3
  • Average mass410.589 Da
  • Monoisotopic mass410.282104 Da
  • ChemSpider ID4483824

  • Double-bond stereo - Double-bond stereo

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethyl-2,6,10,14-hexadecatetraen-1-yl]-5-methyl- [ACD/Index Name]
2-[(2E,6E,10Z)-11-(Hydroxymethyl)-3,7,15-trimethyl-2,6,10,14-hexadecatetraen-1-yl]-5-methyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-[(2E,6E,10Z)-11-(Hydroxymethyl)-3,7,15-trimethyl-2,6,10,14-hexadecatetraen-1-yl]-5-methyl-1,4-benzoquinone [ACD/IUPAC Name]
2-[(2E,6E,10Z)-11-(Hydroxyméthyl)-3,7,15-triméthyl-2,6,10,14-hexadécatétraén-1-yl]-5-méthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2-[(2E,6E,10Z)-11-(Hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraen-1-yl]-5-methyl-1,4-benzoquinone
chabrolobenzoquinone E
2-[(2E,6E,10Z)-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10,14-tetraen-1-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
2-[(2E,6E,10Z)-11-(HYDROXYMETHYL)-3,7,15-TRIMETHYL-HEXADECA-2,6,10,14-TETRAENYL]-5-METHYL-CYCLOHEXA-2,5-DIENE-1,4-DIONE
2-[(2E,6E,10Z)-12-HYDROXY-3,7-DIMETHYL-11-(4-METHYLPENT-3-EN-1-YL)DODECA-2,6,10-TRIEN-1-YL]-5-METHYLCYCLOHEXA-2,5-DIENE-1,4-DIONE
871915-30-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 553.6±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.9±6.0 kJ/mol
Flash Point: 302.6±26.3 °C
Index of Refraction: 1.528
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 7.00
ACD/BCF (pH 5.5): 123692.63
ACD/KOC (pH 5.5): 153701.27
ACD/LogD (pH 7.4): 7.00
ACD/BCF (pH 7.4): 123692.63
ACD/KOC (pH 7.4): 153701.27
Polar Surface Area: 54 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 407.9±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) =  8.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-013  (Modified Grain method)
    Subcooled liquid VP: 1.49E-011 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):  0.0004068
       log Kow used: 8.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025517 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.846E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.57  (KowWin est)
  Log Kaw used:  -8.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.0685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3217
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4460
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 17.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  8.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 380.8065 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.223 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   174.274994 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.469 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.482E+004
      Log Koc:  4.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.656 (BCF = 452.7)
       log Kow used: 8.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.283E+007  hours   (1.785E+006 days)
    Half-Life from Model Lake : 4.672E+008  hours   (1.947E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00197         0.128        1000       
   Water     1.91            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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