ChemSpider 2D Image | 2-Methoxy-6-octadecyl-1,4-benzoquinone | C25H42O3

2-Methoxy-6-octadecyl-1,4-benzoquinone

  • Molecular FormulaC25H42O3
  • Average mass390.599 Da
  • Monoisotopic mass390.313385 Da
  • ChemSpider ID157456

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-octadecyl- [ACD/Index Name]
2-Methoxy-6-octadecyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Methoxy-6-octadecyl-1,4-benzoquinone [ACD/IUPAC Name]
2-Méthoxy-6-octadécyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
101339-27-9 [RN]
2-METHOXY-6-OCTADECYLCYCLOHEXA-2,5-DIENE-1,4-DIONE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 496.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 209.5±25.7 °C
Index of Refraction: 1.489
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.90
ACD/LogD (pH 5.5): 9.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2485959.25
ACD/LogD (pH 7.4): 9.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2485959.25
Polar Surface Area: 43 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 406.0±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) =  8.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  8.219e-005
       log Kow used: 8.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012764 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 :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.914E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.93  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3363
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6403
   Biowin6 (MITI Non-Linear Model):   0.5514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3870
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 14.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9743 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.621 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): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.381E+004
      Log Koc:  4.140 

 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 = 0.661 (BCF = 4.581)
       log Kow used: 8.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7467  hours   (311.1 days)
    Half-Life from Model Lake : 8.163E+004  hours   (3401 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       0.0469          3.79         1000       
   Water     1.86            900          1000       
   Soil      29.9            1.8e+003     1000       
   Sediment  68.2            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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