ChemSpider 2D Image | certonardosterol G | C27H46O4

certonardosterol G

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID10258014

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3β,5α,6α,15β,22E,24R)-Cholest-22-en-3,6,15,24-tetrol [German] [ACD/IUPAC Name]
(3β,5α,6α,15β,22E,24R)-Cholest-22-ene-3,6,15,24-tetrol [ACD/IUPAC Name]
(3β,5α,6α,15β,22E,24R)-Cholest-22-ène-3,6,15,24-tétrol [French] [ACD/IUPAC Name]
certonardosterol G
Cholest-22-ene-3,6,15,24-tetrol, (3β,5α,6α,15β,22E,24R)- [ACD/Index Name]
5α-cholest-22E-en-3β,6α,15β,24R-tetrol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479151/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.5±6.0 kJ/mol
Flash Point: 241.0±24.7 °C
Index of Refraction: 1.552
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 490.92
ACD/KOC (pH 5.5): 2936.51
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 490.92
ACD/KOC (pH 7.4): 2936.51
Polar Surface Area: 81 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 391.6±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-015  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.325
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -6.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8077
   Biowin2 (Non-Linear Model)     :   0.1054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2989
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8683
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 10.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  0.0218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.8739 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.4739 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.045 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.984 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    :  1.937E+005
      Log Koc:  5.287 

 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 = 2.688 (BCF = 487.9)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.764E+005  hours   (7350 days)
    Half-Life from Model Lake : 1.925E+006  hours   (8.019E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0401          1.05         1000       
   Water     15.4            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  9.19            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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