ChemSpider 2D Image | 16a-Hydroxydehydroisoandrosterone | C19H28O3

16a-Hydroxydehydroisoandrosterone

  • Molecular FormulaC19H28O3
  • Average mass304.424 Da
  • Monoisotopic mass304.203857 Da
  • ChemSpider ID92168

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

16a-Hydroxydehydroisoandrosterone
(3β,16α)-3,16-Dihydroxyandrost-5-en-17-on [German] [ACD/IUPAC Name]
(3β,16α)-3,16-dihydroxy-androst-5-en-17-one
(3β,16α)-3,16-Dihydroxyandrost-5-en-17-one [ACD/IUPAC Name]
(3β,16α)-3,16-Dihydroxyandrost-5-én-17-one [French] [ACD/IUPAC Name]
1232-73-1 [RN]
16α-Hydroxydehydroepiandrosterone
3b,16a-dihydroxy-Androst-5-en-17-one
3b,16a-Dihydroxyandrost-5-en-17-one
3β,16a-dihydroxy-5-androstene-17-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C05139 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 469.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±6.0 kJ/mol
    Flash Point: 251.9±25.2 °C
    Index of Refraction: 1.578
    Molar Refractivity: 84.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.57
    ACD/KOC (pH 5.5): 492.90
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.57
    ACD/KOC (pH 7.4): 492.90
    Polar Surface Area: 58 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 50.2±5.0 dyne/cm
    Molar Volume: 255.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-008 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):  50.19
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  601.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.849E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5590
   Biowin2 (Non-Linear Model)     :   0.0484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5890
   Biowin6 (MITI Non-Linear Model):   0.1755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8342
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 7.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  3.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.000275 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5897 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.09
      Log Koc:  1.846 

 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 = 1.430 (BCF = 26.93)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      993.6  hours   (41.4 days)
    Half-Life from Model Lake : 1.099E+004  hours   (457.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.03  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0584          1.29         1000       
   Water     20.4            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.283           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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