ChemSpider 2D Image | certonardosterol I | C29H50O5

certonardosterol I

  • Molecular FormulaC29H50O5
  • Average mass478.704 Da
  • Monoisotopic mass478.365814 Da
  • ChemSpider ID10258016

  • 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-3,6,8,15,26-pentol [German] [ACD/IUPAC Name]
(3β,5α,6α,15β,22E,25R)-23-Methylergost-22-ene-3,6,8,15,26-pentol [ACD/IUPAC Name]
(3β,5α,6α,15β,22E,25R)-23-Méthylergost-22-ène-3,6,8,15,26-pentol [French] [ACD/IUPAC Name]
certonardosterol I
Ergost-22-ene-3,6,8,15,26-pentol, 23-methyl-, (3β,5α,6α,15β,22E,25R)- [ACD/Index Name]
(24S,25R)-23,24-dimethyl-5α-cholest-22E-en-3β,6α,8β,15β,26-pentol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL473875/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 626.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.3±6.0 kJ/mol
Flash Point: 260.1±26.1 °C
Index of Refraction: 1.566
Molar Refractivity: 135.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.16
ACD/KOC (pH 5.5): 2366.57
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.16
ACD/KOC (pH 7.4): 2366.57
Polar Surface Area: 101 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 416.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-017  (Modified Grain method)
    Subcooled liquid VP: 1.93E-014 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):  0.4259
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  945.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.992E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6028
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1448  (months      )
   Biowin4 (Primary Survey Model) :   3.2145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2666
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2220
 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):  2.57E-012 Pa (1.93E-014 mm Hg)
  Log Koa (Koawin est  ): 11.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  0.0993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.9671 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 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    :  9.567E+005
      Log Koc:  5.981 

 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 = 2.331 (BCF = 214.3)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+006  hours   (1.013E+005 days)
    Half-Life from Model Lake : 2.652E+007  hours   (1.105E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0127          0.454        1000       
   Water     13.5            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  3.48            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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