ChemSpider 2D Image | certonardosterol H | C26H44O4

certonardosterol H

  • Molecular FormulaC26H44O4
  • Average mass420.625 Da
  • Monoisotopic mass420.323975 Da
  • ChemSpider ID10258015

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,3E)-6-Hydroxy-5-methyl-3-hexen-2-yl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3,6,15-triol [German] [ACD/IUPAC Name]
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,3E)-6-Hydroxy-5-methyl-3-hexen-2-yl]-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol [ACD/IUPAC Name]
(3S,5S,6S,8R,9S,10R,13R,14S,15R,17R)-17-[(2R,3E)-6-Hydroxy-5-méthyl-3-hexén-2-yl]-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrène-3,6,15-triol [French] [ACD/IUPAC Name]
certonardosterol H
26,27-dinor-24-methyl-5α-cholest-22E-en-3β,6α,15β,25-tetrol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516290/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 568.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 242.7±24.7 °C
Index of Refraction: 1.556
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.70
ACD/KOC (pH 5.5): 1747.28
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.70
ACD/KOC (pH 7.4): 1747.28
Polar Surface Area: 81 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 374.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-015  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.9044
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.425E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -6.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8144
   Biowin2 (Non-Linear Model)     :   0.1257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4403
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5969
 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):  1.53E-010 Pa (1.15E-012 mm Hg)
  Log Koa (Koawin est  ): 10.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+004 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3758 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 125.9758 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.084 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.019 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.227E+005
      Log Koc:  5.089 

 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 = 2.367 (BCF = 232.7)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.3E+005  hours   (9585 days)
    Half-Life from Model Lake :  2.51E+006  hours   (1.046E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0432          1.07         1000       
   Water     16.7            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  3.77            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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