ChemSpider 2D Image | PHYLLOQUINONE OXIDE | C31H46O3

PHYLLOQUINONE OXIDE

  • Molecular FormulaC31H46O3
  • Average mass466.695 Da
  • Monoisotopic mass466.344696 Da
  • ChemSpider ID4444391

  • Double-bond stereo - Double-bond stereo

More details:

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

Vitamin K1 oxide
(2,3-epoxyphytyl)menaquinone
1a,7a-Dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)naphth[2,3-b]oxirene-2,7-dione
1a,7a-Dihydro-7a-methyl-1a-(3,7,11,15-tetramethyl-2-hexadecenyl)naphth[2,3-b]oxirene-2,7-dione
1a-Methyl-7a-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxiren-2,7-dion [German] [ACD/IUPAC Name]
1a-Methyl-7a-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione [ACD/IUPAC Name]
1a-Méthyl-7a-[(2E)-3,7,11,15-tétraméthyl-2-hexadécén-1-yl]-1a,7a-dihydronaphto[2,3-b]oxirène-2,7-dione [French] [ACD/IUPAC Name]
1a-Methyl-7a-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
2,3-Epoxy-2,3-dihydro-2-methyl-3-phytyl-1,4-naphthoquinone
2,3-Epoxyphylloquinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C05849 [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: 561.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 233.8±30.2 °C
Index of Refraction: 1.523
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 11.33
ACD/LogD (pH 5.5): 9.60
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3991746.00
ACD/LogD (pH 7.4): 9.60
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3991746.00
Polar Surface Area: 47 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 457.8±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) =  10.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-011  (Modified Grain method)
    Subcooled liquid VP: 5.71E-009 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):  1.067e-006
       log Kow used: 10.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.58  (KowWin est)
  Log Kaw used:  -5.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1762
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0795
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0437
 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):  7.61E-007 Pa (5.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94 
       Octanol/air (Koa) model:  1.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3368 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.668E+005
      Log Koc:  5.426 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.609E-009  L/mol-sec
  Ka Half-Life at pH 7: 8.417E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6556  hours   (273.2 days)
    Half-Life from Model Lake :  7.17E+004  hours   (2987 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       0.00218         0.499        1000       
   Water     0.747           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.7            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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