ChemSpider 2D Image | 3-dehydroteasterone | C28H46O4

3-dehydroteasterone

  • Molecular FormulaC28H46O4
  • Average mass446.662 Da
  • Monoisotopic mass446.339600 Da
  • ChemSpider ID10378883

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(5α,22R,23R,24S)-22,23-Dihydroxyergostan-3,6-dion [German] [ACD/IUPAC Name]
(5α,22R,23R,24S)-22,23-Dihydroxyergostane-3,6-dione [ACD/IUPAC Name]
(5α,22R,23R,24S)-22,23-Dihydroxyergostane-3,6-dione [French] [ACD/IUPAC Name]
124853-28-7 [RN]
3-dehydroteasterone
Ergostane-3,6-dione, 22,23-dihydroxy-, (5α,22R,23R,24S)- [ACD/Index Name]
(22R,23R)-22,23-dihydroxy-5α-campestane-3,6-dione
(22R,23R,24S)-22,23-dihydroxy-5α-ergostane-3,6-dione
3,6-dioxo-Campestan-22R,23R-diol
3630917 [Beilstein]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 580.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 318.8±21.1 °C
Index of Refraction: 1.522
Molar Refractivity: 126.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 735.72
ACD/KOC (pH 5.5): 3922.77
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 735.72
ACD/KOC (pH 7.4): 3922.77
Polar Surface Area: 75 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 414.8±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-014  (Modified Grain method)
    Subcooled liquid VP: 7.68E-012 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):  0.1472
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   7.56E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4982
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0628  (months      )
   Biowin4 (Primary Survey Model) :   3.1109  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0454
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4202
 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):  1.02E-009 Pa (7.68E-012 mm Hg)
  Log Koa (Koawin est  ): 15.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E+003 
       Octanol/air (Koa) model:  270 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3127 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 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    :  1045
      Log Koc:  3.019 

 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 = 2.930 (BCF = 851.6)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+009  hours   (4.523E+007 days)
    Half-Life from Model Lake : 1.184E+010  hours   (4.934E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.0639          3.65         1000       
   Water     9.88            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  15.8            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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