ChemSpider 2D Image | (3beta,9beta,24R)-24-Methyl-21,24-epoxy-9,19-cyclolanostan-3-ol | C31H52O2

(3β,9β,24R)-24-Methyl-21,24-epoxy-9,19-cyclolanostan-3-ol

  • Molecular FormulaC31H52O2
  • Average mass456.743 Da
  • Monoisotopic mass456.396729 Da
  • ChemSpider ID17614024
  • defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(3β,9β,24R)-24-Methyl-21,24-epoxy-9,19-cyclolanostan-3-ol [German] [ACD/IUPAC Name]
(3β,9β,24R)-24-Methyl-21,24-epoxy-9,19-cyclolanostan-3-ol [ACD/IUPAC Name]
(3β,9β,24R)-24-Méthyl-21,24-époxy-9,19-cyclolanostan-3-ol [French] [ACD/IUPAC Name]
9,19-Cyclolanostan-3-ol, 21,24-epoxy-24-methyl-, (3β,9β,24R)- [ACD/Index Name]
21:24-epoxy-24-methylcycloartane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL390981/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 212.7±16.9 °C
Index of Refraction: 1.544
Molar Refractivity: 136.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.16
ACD/LogD (pH 5.5): 8.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 933821.69
ACD/LogD (pH 7.4): 8.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 933821.69
Polar Surface Area: 29 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 432.2±5.0 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) =  9.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  2.302e-005
       log Kow used: 9.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5228e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-007  atm-m3/mole
   Group Method:   3.01E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.177E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.69  (KowWin est)
  Log Kaw used:  -5.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7621
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0684  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3878  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1727
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2595
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0091 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.021E+006
      Log Koc:  6.009 

 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 = 1.120 (BCF = 13.17)
       log Kow used: 9.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+004  hours   (482.8 days)
    Half-Life from Model Lake : 1.266E+005  hours   (5275 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0159          4.75         1000       
   Water     0.716           4.32e+003    1000       
   Soil      42              8.64e+003    1000       
   Sediment  57.3            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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