ChemSpider 2D Image | 21-Norcholest-5-ene-3,23,25-triol, 23-methyl-, (3beta)- | C27H46O3

21-Norcholest-5-ene-3,23,25-triol, 23-methyl-, (3β)-

  • Molecular FormulaC27H46O3
  • Average mass418.652 Da
  • Monoisotopic mass418.344696 Da
  • ChemSpider ID166674

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

21-Norcholest-5-ene-3,23,25-triol, 23-methyl-, (3β)-
6-[(3S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,4-dimethyl-2,4-hexandiol [German] [ACD/IUPAC Name]
6-[(3S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,4-dimethyl-2,4-hexanediol [ACD/IUPAC Name]
6-[(3S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-2,4-diméthyl-2,4-hexanediol [French] [ACD/IUPAC Name]
6-[(3S,8S,9S,10R,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,4-dimethylhexane-2,4-diol (non-preferred name)
23,25-dihydroxy-23-methyl-21-norcholesterol
71848-98-1 [RN]

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

SC 31082 [DBID]
SC-31082 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 236.5±17.8 °C
Index of Refraction: 1.551
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12315.79
ACD/KOC (pH 5.5): 29480.96
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12315.79
ACD/KOC (pH 7.4): 29480.96
Polar Surface Area: 61 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 385.6±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-013  (Modified Grain method)
    Subcooled liquid VP: 3.51E-011 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):  0.01337
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0288
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5855  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2747
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5243
 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):  4.68E-009 Pa (3.51E-011 mm Hg)
  Log Koa (Koawin est  ): 11.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  641 
       Octanol/air (Koa) model:  0.037 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3427 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.915 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  8.792E+004
      Log Koc:  4.944 

 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 = 4.028 (BCF = 1.066e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5350  hours   (222.9 days)
    Half-Life from Model Lake : 5.854E+004  hours   (2439 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.00587         1.23         1000       
   Water     1.37            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  52.4            3.89e+004    0          
     Persistence Time: 9.38e+003 hr

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