ChemSpider 2D Image | androstadienol | C19H28O

androstadienol

  • Molecular FormulaC19H28O
  • Average mass272.425 Da
  • Monoisotopic mass272.214020 Da
  • ChemSpider ID19986700
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

Androsta-1,3-dien-1-ol [ACD/Index Name] [ACD/IUPAC Name]
Androsta-1,3-dien-1-ol [German] [ACD/IUPAC Name]
Androsta-1,3-dién-1-ol [French] [ACD/IUPAC Name]
androstadienol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 171.9±16.2 °C
Index of Refraction: 1.559
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3750.61
ACD/KOC (pH 5.5): 12587.39
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3749.97
ACD/KOC (pH 7.4): 12585.23
Polar Surface Area: 20 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 255.7±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  0.4886
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36808 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.024E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -2.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.807
      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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 7.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  1.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3055 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.485 (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 = 3.411 (BCF = 2574)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.26  hours
    Half-Life from Model Lake :        283  hours   (11.79 days)

 Removal In Wastewater Treatment:
    Total removal:              86.01  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.91  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0354          0.986        1000       
   Water     7.63            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  35.6            8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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