ChemSpider 2D Image | 2-Hydroxy-5,6-dimethoxy-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-benzoquinone | C28H46O5

2-Hydroxy-5,6-dimethoxy-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-benzoquinone

  • Molecular FormulaC28H46O5
  • Average mass462.662 Da
  • Monoisotopic mass462.334534 Da
  • ChemSpider ID4585060

  • 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-hydroxy-5,6-dimethoxy-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]- [ACD/Index Name]
2-Hydroxy-5,6-dimethoxy-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-benzochinon [German] [ACD/IUPAC Name]
2-Hydroxy-5,6-dimethoxy-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1,4-benzoquinone [ACD/IUPAC Name]
2-Hydroxy-5,6-diméthoxy-3-[(2E)-3,7,11,15-tétraméthyl-2-hexadécén-1-yl]-1,4-benzoquinone [French] [ACD/IUPAC Name]
17976-83-9 [RN]
2,3-Dimethoxy-5-hydroxy-6-phytyl-1,4-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5,6-dimethoxy-3-(3,7,11, 15-tetramethyl-2-hexadecenyl)-
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5,6-dimethoxy-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, [R-[R*,R*-(E)]]-

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

NSC277818 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 577.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.3±6.0 kJ/mol
Flash Point: 178.5±23.6 °C
Index of Refraction: 1.502
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.27
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 757.30
ACD/KOC (pH 5.5): 656.76
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 146.45
ACD/KOC (pH 7.4): 127.01
Polar Surface Area: 73 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 38.7±5.0 dyne/cm
Molar Volume: 452.4±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) =  9.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-014  (Modified Grain method)
    Subcooled liquid VP: 3.55E-012 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):  6.129e-006
       log Kow used: 9.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1238e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.738E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.73  (KowWin est)
  Log Kaw used:  -5.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0049
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0864
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1976
 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):  4.73E-010 Pa (3.55E-012 mm Hg)
  Log Koa (Koawin est  ): 14.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E+003 
       Octanol/air (Koa) model:  140 
   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 = 147.3955 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.512501 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.017 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    :  241.6
      Log Koc:  2.383 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5454  hours   (227.3 days)
    Half-Life from Model Lake : 5.968E+004  hours   (2487 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00645         0.428        1000       
   Water     1.9             900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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