ChemSpider 2D Image | certonardosterol J | C29H50O4

certonardosterol J

  • Molecular FormulaC29H50O4
  • Average mass462.705 Da
  • Monoisotopic mass462.370911 Da
  • ChemSpider ID10258017

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β,5α,6α,15β,22E,25R)-23-Methylergost-22-en-3,6,15,26-tetrol [German] [ACD/IUPAC Name]
(3β,5α,6α,15β,22E,25R)-23-Methylergost-22-ene-3,6,15,26-tetrol [ACD/IUPAC Name]
(3β,5α,6α,15β,22E,25R)-23-Méthylergost-22-ène-3,6,15,26-tétrol [French] [ACD/IUPAC Name]
certonardosterol J
Ergost-22-ene-3,6,15,26-tetrol, 23-methyl-, (3β,5α,6α,15β,22E,25R)- [ACD/Index Name]
(24S,25R)-23,24-dimethyl-5α-cholest-22E-en-3β,6α,15β,26-tetrol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL474074/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 599.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 248.0±24.7 °C
Index of Refraction: 1.545
Molar Refractivity: 134.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2174.22
ACD/KOC (pH 5.5): 8519.97
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2174.22
ACD/KOC (pH 7.4): 8519.97
Polar Surface Area: 81 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 424.4±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-016  (Modified Grain method)
    Subcooled liquid VP: 1.72E-013 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):  0.02805
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.704E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7943
   Biowin2 (Non-Linear Model)     :   0.0733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2590
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8483
 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):  2.29E-011 Pa (1.72E-013 mm Hg)
  Log Koa (Koawin est  ): 11.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+005 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1141 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 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    :  6.187E+005
      Log Koc:  5.791 

 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 = 3.488 (BCF = 3075)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.746E+004  hours   (3644 days)
    Half-Life from Model Lake : 9.543E+005  hours   (3.976E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.0119          0.464        1000       
   Water     7.73            900          1000       
   Soil      48.3            1.8e+003     1000       
   Sediment  44              8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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