ChemSpider 2D Image | (3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,6,10,10b-Tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-1-one | C20H32O6

(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,6,10,10b-Tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-1-one

  • Molecular FormulaC20H32O6
  • Average mass368.465 Da
  • Monoisotopic mass368.219879 Da
  • ChemSpider ID113232
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,6,10,10b-Tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-1-on [German] [ACD/IUPAC Name]
(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,6,10,10b-Tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-1-one [ACD/IUPAC Name]
(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,6,10,10b-Tétrahydroxy-3,4a,7,7,10a-pentaméthyl-3-vinyldodécahydro-1H-benzo[f]chromén-1-one [French] [ACD/IUPAC Name]
1H-Naphtho[2,1-b]pyran-1-one, 3-ethenyldodecahydro-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-, (3R,4aS,5R,6R,6aR,10R,10aS,10bR)- [ACD/Index Name]
(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
(3R,4AS,5R,6R,6AR,10R,10AS,10BR)-3-ETHENYL-5,6,10,10B-TETRAHYDROXY-3,4A,7,7,10A-PENTAMETHYL-DODECAHYDRO-1H-NAPHTHO[2,1-B]PYRAN-1-ONE
(3R,4AS,5R,6R,6AR,10R,10AS,10BR)-3-ETHENYL-5,6,10,10B-TETRAHYDROXY-3,4A,7,7,10A-PENTAMETHYL-HEXAHYDRO-2H-NAPHTHO[2,1-B]PYRAN-1-ONE
1H-Naphtho(2,1-b)pyran-1-one, 3-ethenyldodecahydro-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-, (3R-(3α,4aβ,5β,6β,6aα,10α,10aβ,10bα))-
613-647-4 [EINECS]
64657-20-1 [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 512.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 174.8±23.6 °C
Index of Refraction: 1.596
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.34
ACD/KOC (pH 5.5): 473.36
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.33
ACD/KOC (pH 7.4): 473.29
Polar Surface Area: 107 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 287.8±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-013  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  622
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65120 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -8.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2119
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7731  (months      )
   Biowin4 (Primary Survey Model) :   2.9053  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6862
   Biowin6 (MITI Non-Linear Model):   0.1188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9066
 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):  3.8E-009 Pa (2.85E-011 mm Hg)
  Log Koa (Koawin est  ): 10.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  789 
       Octanol/air (Koa) model:  0.00251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9779 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.476 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  19.94
      Log Koc:  1.300 

 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 = 0.099 (BCF = 1.256)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.273E+007  hours   (1.781E+006 days)
    Half-Life from Model Lake : 4.662E+008  hours   (1.942E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.141           2.9          1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 839 hr




                    

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