ChemSpider 2D Image | 5-Androstenetriol | C19H30O3

5-Androstenetriol

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID7993771
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

5-Androstenetriol
(3β,16α,17β)-Androst-5-en-3,16,17-triol [German] [ACD/IUPAC Name]
(3β,16α,17β)-Androst-5-ene-3,16,17-triol [ACD/IUPAC Name]
(3β,16α,17β)-Androst-5-ène-3,16,17-triol [French] [ACD/IUPAC Name]
5-Androstene-3β,16α,17β-triol
Androst-5-ene-3,16,17-triol, (3β,16α,17β)- [ACD/Index Name]
(1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,13,14-triol
(1S,2R,5S,10R,11S,13R,14R,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,13,14-triol
3β,16α,17β-TRIHYDROXY-5-ANDROSTENE
4150-30-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.8±6.0 kJ/mol
Flash Point: 205.0±23.3 °C
Index of Refraction: 1.587
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.80
ACD/KOC (pH 5.5): 771.05
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.80
ACD/KOC (pH 7.4): 771.05
Polar Surface Area: 61 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 256.0±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 3.65E-009 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):  108.6
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.047E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -6.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7100
   Biowin2 (Non-Linear Model)     :   0.1922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6389
   Biowin6 (MITI Non-Linear Model):   0.1730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2701
 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):  4.87E-007 Pa (3.65E-009 mm Hg)
  Log Koa (Koawin est  ): 8.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16 
       Octanol/air (Koa) model:  5.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00472 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.4609 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1240
      Log Koc:  3.093 

 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 = 1.117 (BCF = 13.1)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.418E+004  hours   (1841 days)
    Half-Life from Model Lake : 4.821E+005  hours   (2.009E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0621          1.29         1000       
   Water     24.2            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 945 hr




                    

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