ChemSpider 2D Image | 2-Dodecyl-6-methoxy-1,4-benzoquinone | C19H30O3

2-Dodecyl-6-methoxy-1,4-benzoquinone

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID167812

More details:






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

6-Dodecyl-2-methoxy-p-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-dodecyl-6-methoxy- [ACD/Index Name]
2-Dodecyl-6-methoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Dodecyl-6-methoxy-1,4-benzoquinone [ACD/IUPAC Name]
2-Dodécyl-6-méthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
4075-01-8 [RN]
6-Dmbq
6-dodecyl-2-methoxy-1,4-benzoquinone
7076-11-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 418.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 180.3±25.7 °C
Index of Refraction: 1.490
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 37824.66
ACD/KOC (pH 5.5): 65819.51
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37824.66
ACD/KOC (pH 7.4): 65819.51
Polar Surface Area: 43 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 308.9±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.0868
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -5.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3764
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7667  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5942
   Biowin6 (MITI Non-Linear Model):   0.5147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5430
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4960 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.169 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.9
      Log Koc:  2.545 

 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 = 2.910 (BCF = 812.8)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.609E+004  hours   (1504 days)
    Half-Life from Model Lake : 3.939E+005  hours   (1.641E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.123           4.33         1000       
   Water     7.04            360          1000       
   Soil      42.3            720          1000       
   Sediment  50.5            3.24e+003    0          
     Persistence Time: 1.06e+003 hr




                    

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