ChemSpider 2D Image | Androsta-2,4-diene-17beta-ol | C19H28O

Androsta-2,4-diene-17β-ol

  • Molecular FormulaC19H28O
  • Average mass272.425 Da
  • Monoisotopic mass272.214020 Da
  • ChemSpider ID167353

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17β)-Androsta-2,4-dien-17-ol [ACD/IUPAC Name]
(17β)-Androsta-2,4-dien-17-ol [German] [ACD/IUPAC Name]
(17β)-Androsta-2,4-dién-17-ol [French] [ACD/IUPAC Name]
Androsta-2,4-dien-17-ol, (17β)- [ACD/Index Name]
Androsta-2,4-diene-17β-ol
(8R,9S,10R,13S,14S,17S)-10,13-Dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
7244-00-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.1±6.0 kJ/mol
Flash Point: 160.6±20.1 °C
Index of Refraction: 1.568
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1788.14
ACD/KOC (pH 5.5): 7407.41
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1788.14
ACD/KOC (pH 7.4): 7407.41
Polar Surface Area: 20 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 42.3±5.0 dyne/cm
Molar Volume: 253.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-007  (Modified Grain method)
    Subcooled liquid VP: 2.91E-006 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):  4.423
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.585E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -3.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4087
   Biowin2 (Non-Linear Model)     :   0.0396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4053
   Biowin6 (MITI Non-Linear Model):   0.0932
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7616
 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):  0.000388 Pa (2.91E-006 mm Hg)
  Log Koa (Koawin est  ): 8.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  3.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  0.00255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.9251 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.531E+004
      Log Koc:  4.185 

 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 = 3.008 (BCF = 1018)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.62  hours   (3.317 days)
    Half-Life from Model Lake :       1007  hours   (41.96 days)

 Removal In Wastewater Treatment:
    Total removal:              71.28  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.47  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0188          0.48         1000       
   Water     12.7            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  19.6            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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