ChemSpider 2D Image | elisabethin D | C20H28O4

elisabethin D

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID355397

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S,3aR,6S,6aS,10aS)-6a,8-Dihydroxy-3,6,9-triméthyl-1-(2-méthyl-1-propén-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[d]naphtalène-7,10-dione [French] [ACD/IUPAC Name]
(1S,3S,3aR,6S,6aS,10aS)-6a,8-Dihydroxy-3,6,9-trimethyl-1-(2-methyl-1-propen-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[d]naphthalene-7,10-dione [ACD/IUPAC Name]
(1S,3S,3aR,6S,6aS,10aS)-6a,8-Dihydroxy-3,6,9-trimethyl-1-(2-methyl-1-propen-1-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[d]naphthalin-7,10-dion [German] [ACD/IUPAC Name]
Benz[d]indene-7,10-dione, 1,2,3,3a,4,5,6,6a-octahydro-6a,8-dihydroxy-3,6,9-trimethyl-1-(2-methyl-1-propen-1-yl)-, (1S,3S,3aR,6S,6aS,10aS)- [ACD/Index Name]
elisabethin D

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

NSC713795 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 255.5±25.2 °C
Index of Refraction: 1.564
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 40.06
ACD/KOC (pH 5.5): 229.74
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.13
Polar Surface Area: 75 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 279.3±5.0 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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-012  (Modified Grain method)
    Subcooled liquid VP: 4E-010 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):  0.1163
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3938
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1553  (months      )
   Biowin4 (Primary Survey Model) :   3.1462  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3722
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1570
 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):  5.33E-008 Pa (4E-010 mm Hg)
  Log Koa (Koawin est  ): 9.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.2 
       Octanol/air (Koa) model:  0.000918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.2194 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.137501 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.389 Min
   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    :  10
      Log Koc:  1.000 

 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 = 4.117 (BCF = 1.308e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      91.57  hours   (3.815 days)
    Half-Life from Model Lake :       1152  hours   (47.99 days)

 Removal In Wastewater Treatment:
    Total removal:              93.00  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00487         0.416        1000       
   Water     2.33            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 4.07e+003 hr

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