ChemSpider 2D Image | Naphth(2,3-b)oxirene-2,7-diol, 1a,2,7,7a-tetrahydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)- | C31H50O3

Naphth(2,3-b)oxirene-2,7-diol, 1a,2,7,7a-tetrahydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-

  • Molecular FormulaC31H50O3
  • Average mass470.727 Da
  • Monoisotopic mass470.376007 Da
  • ChemSpider ID4444392
  • Double-bond stereo - Double-bond stereo


More details:






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

1a-Methyl-7a-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2,7-diol [German] [ACD/IUPAC Name]
1a-Methyl-7a-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxirene-2,7-diol [ACD/IUPAC Name]
1a-Méthyl-7a-[(2E)-3,7,11,15-tétraméthyl-2-hexadécén-1-yl]-1a,2,7,7a-tétrahydronaphto[2,3-b]oxirène-2,7-diol [French] [ACD/IUPAC Name]
Naphth(2,3-b)oxirene-2,7-diol, 1a,2,7,7a-tetrahydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecenyl)-
Naphth[2,3-b]oxirene-2,7-diol, 1a,2,7,7a-tetrahydro-1a-methyl-7a-[(2E)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]- [ACD/Index Name]
81382-12-9 [RN]
Reduced Vitamin K
Vitamin K-1 epoxide-1,4-diol
VK-1 ED

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

C05850 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 585.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 307.9±30.1 °C
Index of Refraction: 1.535
Molar Refractivity: 142.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 10.51
ACD/LogD (pH 5.5): 9.52
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3580106.50
ACD/LogD (pH 7.4): 9.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3580098.75
Polar Surface Area: 53 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 458.8±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) =  11.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-014  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  2.323e-007
       log Kow used: 11.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001417 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.559E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.33  (KowWin est)
  Log Kaw used:  -6.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1257
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0459  (months      )
   Biowin4 (Primary Survey Model) :   3.1109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1348
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9283
 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):  6.56E-010 Pa (4.92E-012 mm Hg)
  Log Koa (Koawin est  ): 18.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E+003 
       Octanol/air (Koa) model:  3.85E+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 = 165.5363 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.639E+004
      Log Koc:  4.883 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.240E-002  L/mol-sec
  Ka Half-Life at pH 7:       4.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.803E+005  hours   (1.585E+004 days)
    Half-Life from Model Lake : 4.149E+006  hours   (1.729E+005 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       0.00451         0.453        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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