ChemSpider 2D Image | Dinosterol | C30H52O


  • Molecular FormulaC30H52O
  • Average mass428.733 Da
  • Monoisotopic mass428.401825 Da
  • ChemSpider ID4945298
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

Featured data source

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

(3β,4α,5α,22E)-4,23-Dimethylergost-22-en-3-ol [ACD/IUPAC Name]
(3β,4α,5α,22E)-4,23-Dimethylergost-22-en-3-ol [German] [ACD/IUPAC Name]
(3β,4α,5α,22E)-4,23-Diméthylergost-22-én-3-ol [French] [ACD/IUPAC Name]
58670-63-6 [RN]
Black Sea Sterol
Dinosterol [Wiki]
Ergost-22-en-3-ol, 4,23-dimethyl-, (3β,4α,5α,22E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 500.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.5±6.0 kJ/mol
Flash Point: 222.3±13.7 °C
Index of Refraction: 1.504
Molar Refractivity: 134.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 11.09
ACD/LogD (pH 5.5): 9.91
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5869697.50
ACD/LogD (pH 7.4): 9.91
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5869697.50
Polar Surface Area: 20 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 452.9±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) =  9.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-010  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  1.924e-005
       log Kow used: 9.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00046103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.222E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.99  (KowWin est)
  Log Kaw used:  -1.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3343
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9874  (months      )
   Biowin4 (Primary Survey Model) :   3.0517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1646
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5912
 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):  6.27E-007 Pa (4.7E-009 mm Hg)
  Log Koa (Koawin est  ): 11.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.4513 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 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): 0.996 (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 = 0.712 (BCF = 5.15)
       log Kow used: 9.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000391 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.213  hours
    Half-Life from Model Lake :      230.5  hours   (9.604 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       0.00477         0.479        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.71e+003 hr


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