ChemSpider 2D Image | epispongiadiol | C20H28O4

epispongiadiol

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID10272801

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3bR,5aR,6S,7R,9aR,9bR)-7-Hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-3b,5,5a,6,7,9,9a,9b,10,11-decahydrophenanthro[1,2-c]furan-8(4H)-on [German] [ACD/IUPAC Name]
(3bR,5aR,6S,7R,9aR,9bR)-7-Hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-3b,5,5a,6,7,9,9a,9b,10,11-decahydrophenanthro[1,2-c]furan-8(4H)-one [ACD/IUPAC Name]
(3bR,5aR,6S,7R,9aR,9bR)-7-Hydroxy-6-(hydroxyméthyl)-3b,6,9a-triméthyl-3b,5,5a,6,7,9,9a,9b,10,11-décahydrophénanthro[1,2-c]furan-8(4H)-one [French] [ACD/IUPAC Name]
epispongiadiol
Phenanthro[1,2-c]furan-8(4H)-one, 3b,5,5a,6,7,9,9a,9b,10,11-decahydro-7-hydroxy-6-(hydroxymethyl)-3b,6,9a-trimethyl-, (3bR,5aR,6S,7R,9aR,9bR)- [ACD/Index Name]
71302-26-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465814/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.9±28.7 °C
Index of Refraction: 1.550
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.46
ACD/KOC (pH 5.5): 1003.00
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.46
ACD/KOC (pH 7.4): 1003.00
Polar Surface Area: 71 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 283.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-011  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  9.514
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -5.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4164
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0508  (months      )
   Biowin4 (Primary Survey Model) :   3.0759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4936
   Biowin6 (MITI Non-Linear Model):   0.1333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1800
 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):  3.32E-007 Pa (2.49E-009 mm Hg)
  Log Koa (Koawin est  ): 8.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04 
       Octanol/air (Koa) model:  0.000245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2662 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.8
      Log Koc:  2.330 

 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 = 1.282 (BCF = 19.14)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.655E+004  hours   (689.7 days)
    Half-Life from Model Lake : 1.807E+005  hours   (7530 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.0467          1.77         1000       
   Water     14.1            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.994           1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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