ChemSpider 2D Image | 2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3-methyl-1,4-naphthoquinone | C31H48O3

2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3-methyl-1,4-naphthoquinone

  • Molecular FormulaC31H48O3
  • Average mass468.711 Da
  • Monoisotopic mass468.360352 Da
  • ChemSpider ID164187

More details:






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

1,4-Naphthalenedione, 2-(3-hydroxy-3,7,11,15-tetramethylhexadecyl)-3-methyl- [ACD/Index Name]
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3-methyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3-methyl-1,4-naphthoquinone [ACD/IUPAC Name]
2-(3-Hydroxy-3,7,11,15-tétraméthylhexadécyl)-3-méthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
1181-23-3 [RN]
13857-11-9 [RN]
2-(3-HYDROXY-3,7,11,15-TETRAMETHYLHEXADECYL)-3-METHYLNAPHTHALENE-1,4-DIONE
Hydroxyvitamin K
γ-Hydroxyvitamin K

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

Density: 1.0±0.1 g/cm3
Boiling Point: 579.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 318.2±26.6 °C
Index of Refraction: 1.512
Molar Refractivity: 141.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 10.43
ACD/LogD (pH 5.5): 8.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 858312.13
ACD/LogD (pH 7.4): 8.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 858312.13
Polar Surface Area: 54 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 471.9±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) =  10.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-014  (Modified Grain method)
    Subcooled liquid VP: 5.51E-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):  5.984e-006
       log Kow used: 10.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8132e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.020E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.29  (KowWin est)
  Log Kaw used:  -8.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3541
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9063  (months      )
   Biowin4 (Primary Survey Model) :   2.9736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3527
 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):  7.35E-010 Pa (5.51E-012 mm Hg)
  Log Koa (Koawin est  ): 19.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+003 
       Octanol/air (Koa) model:  3.04E+006 
   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 =  45.1266 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.844 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.33E+005
      Log Koc:  5.124 

 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: 10.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.292E+007  hours   (1.372E+006 days)
    Half-Life from Model Lake : 3.592E+008  hours   (1.497E+007 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       0.0199          2.25         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.81e+003 hr




                    

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