ChemSpider 2D Image | 6-deoxotyphasterol | C28H50O3

6-deoxotyphasterol

  • Molecular FormulaC28H50O3
  • Average mass434.695 Da
  • Monoisotopic mass434.376007 Da
  • ChemSpider ID17221010

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3α,5α,22R,23R,24S)-Ergostan-3,22,23-triol [German] [ACD/IUPAC Name]
(3α,5α,22R,23R,24S)-Ergostane-3,22,23-triol [ACD/IUPAC Name]
(3α,5α,22R,23R,24S)-Ergostane-3,22,23-triol [French] [ACD/IUPAC Name]
6-deoxotyphasterol
Ergostane-3,22,23-triol, (3α,5α,22R,23R,24S)- [ACD/Index Name]
(22R,23R,24S)-5α-ergostane-3α,22,23-triol
164034-47-3 [RN]
5α-campestan-3α,22R,23R-triol
deoxotyphasterol
NOCAS_40954

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

7382071 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 551.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 227.6±16.4 °C
Index of Refraction: 1.523
Molar Refractivity: 127.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6967.55
ACD/KOC (pH 5.5): 19609.57
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6967.55
ACD/KOC (pH 7.4): 19609.57
Polar Surface Area: 61 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 418.8±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  0.004546
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-007  atm-m3/mole
   Group Method:   2.56E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.108E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -4.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6489
   Biowin2 (Non-Linear Model)     :   0.0371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0388
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5842
 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):  2.8E-009 Pa (2.1E-011 mm Hg)
  Log Koa (Koawin est  ): 11.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+003 
       Octanol/air (Koa) model:  0.078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6489 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.977E+005
      Log Koc:  5.296 

 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 = 4.360 (BCF = 2.29e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4270  hours   (177.9 days)
    Half-Life from Model Lake : 4.676E+004  hours   (1948 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0499          3.79         1000       
   Water     2.48            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 3e+003 hr

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