ChemSpider 2D Image | 2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-1,4-benzoquinone | C29H50O3

2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-1,4-benzoquinone

  • Molecular FormulaC29H50O3
  • Average mass446.706 Da
  • Monoisotopic mass446.376007 Da
  • ChemSpider ID22627

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

2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-1,4-benzochinon [German] [ACD/IUPAC Name]
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-1,4-benzoquinone [ACD/IUPAC Name]
2-(3-Hydroxy-3,7,11,15-tétraméthylhexadécyl)-3,5,6-triméthyl-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl- [ACD/Index Name]
231-450-8 [EINECS]
7559-04-8 [RN]
2-(3-Hydroxy-3,7,11,15-tetramethyl-hexadecyl)- 3,5,6-trimethyl-[1,4]benzoquinone
2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-p-benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethyl-, (3R-(3R*,7R*,11R*))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-51910 [DBID]
NSC20810 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 535.8±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 291.9±20.8 °C
Index of Refraction: 1.486
Molar Refractivity: 135.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 10.42
ACD/LogD (pH 5.5): 9.25
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2564157.00
ACD/LogD (pH 7.4): 9.25
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2564157.00
Polar Surface Area: 54 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 471.4±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) =  9.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-013  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  1.545e-005
       log Kow used: 9.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1925e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.97  (KowWin est)
  Log Kaw used:  -8.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3646
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9549  (months      )
   Biowin4 (Primary Survey Model) :   3.0053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0811
   Biowin6 (MITI Non-Linear Model):   0.0236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1302
 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):  9.55E-009 Pa (7.16E-011 mm Hg)
  Log Koa (Koawin est  ): 18.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  314 
       Octanol/air (Koa) model:  9.57E+005 
   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 =  58.1244 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.208 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  3.207E+004
      Log Koc:  4.506 

 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: 9.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+007  hours   (8.799E+005 days)
    Half-Life from Model Lake : 2.304E+008  hours   (9.599E+006 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       0.0122          1.31         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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