ChemSpider 2D Image | (3beta,4alpha,5alpha,24xi)-4,23-Dimethylergostan-3-ol | C30H54O

(3β,4α,5α,24ξ)-4,23-Dimethylergostan-3-ol

  • Molecular FormulaC30H54O
  • Average mass430.749 Da
  • Monoisotopic mass430.417480 Da
  • ChemSpider ID117608

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(3β,4α,5α,24ξ)-4,23-Dimethylergostan-3-ol [ACD/IUPAC Name]
(3β,4α,5α,24ξ)-4,23-Dimethylergostan-3-ol [German] [ACD/IUPAC Name]
(3β,4α,5α,24ξ)-4,23-Diméthylergostan-3-ol [French] [ACD/IUPAC Name]
3β-Hydroxy-4α,23R,24R-trimethyl-5α-cholestane
Ergostan-3-ol, 4,23-dimethyl-, (3β,4α,5α,24ξ)- [ACD/Index Name]
4,23,24-Tmco
4α,23ξ,24ξ-Trimethyl-5α-cholestan-3β-ol
79951-66-9 [RN]
Dinostanol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 475.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.2±6.0 kJ/mol
Flash Point: 198.6±12.3 °C
Index of Refraction: 1.496
Molar Refractivity: 134.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 11.40
ACD/LogD (pH 5.5): 9.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4879078.50
ACD/LogD (pH 7.4): 9.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4879078.50
Polar Surface Area: 20 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 459.9±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) =  10.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 7.84E-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):  1.58e-005
       log Kow used: 10.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00021352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-004  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.112E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.08  (KowWin est)
  Log Kaw used:  -1.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3333
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9830  (months      )
   Biowin4 (Primary Survey Model) :   3.0488  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1781
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6576
 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):  1.05E-006 Pa (7.84E-009 mm Hg)
  Log Koa (Koawin est  ): 11.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0283 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.536E+006
      Log Koc:  6.815 

 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 = 0.595 (BCF = 3.935)
       log Kow used: 10.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.104  hours
    Half-Life from Model Lake :      262.4  hours   (10.93 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       0.0369          4.84         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement