ChemSpider 2D Image | (3alpha,5alpha,9xi,14xi,17beta)-17-Methylandrostane-3,17-diol | C20H34O2

(3α,5α,9ξ,14ξ,17β)-17-Methylandrostane-3,17-diol

  • Molecular FormulaC20H34O2
  • Average mass306.483 Da
  • Monoisotopic mass306.255890 Da
  • ChemSpider ID17466515
  • defined stereocentres - 6 of 8 defined stereocentres


More details:






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

(3α,5α,9ξ,14ξ,17β)-17-Methylandrostan-3,17-diol [German] [ACD/IUPAC Name]
(3α,5α,9ξ,14ξ,17β)-17-Methylandrostane-3,17-diol [ACD/IUPAC Name]
(3α,5α,9ξ,14ξ,17β)-17-Méthylandrostane-3,17-diol [French] [ACD/IUPAC Name]
Androstane-3,17-diol, 17-methyl-, (3α,5α,9ξ,14ξ,17β)- [ACD/Index Name]
(3R,5S,8R,10S,13S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 418.1±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±6.0 kJ/mol
    Flash Point: 184.4±15.8 °C
    Index of Refraction: 1.538
    Molar Refractivity: 89.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 767.70
    ACD/KOC (pH 5.5): 4044.11
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 767.70
    ACD/KOC (pH 7.4): 4044.11
    Polar Surface Area: 40 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 286.5±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) =  4.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  389.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  145.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.53E-009  (Modified Grain method)
        Subcooled liquid VP: 1.59E-007 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):  1.827
           log Kow used: 4.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  154.59 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.10E-007  atm-m3/mole
       Group Method:   2.62E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.104E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.44  (KowWin est)
      Log Kaw used:  -4.480  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.920
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2086
       Biowin2 (Non-Linear Model)     :   0.0045
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0455  (months      )
       Biowin4 (Primary Survey Model) :   3.0747  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4053
       Biowin6 (MITI Non-Linear Model):   0.0703
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1554
     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):  2.12E-005 Pa (1.59E-007 mm Hg)
      Log Koa (Koawin est  ): 8.920
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.142 
           Octanol/air (Koa) model:  0.000204 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.836 
           Mackay model           :  0.919 
           Octanol/air (Koa) model:  0.0161 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.1343 E-12 cm3/molecule-sec
          Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.366 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1122
          Log Koc:  3.050 
    
     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 = 2.717 (BCF = 520.8)
           log Kow used: 4.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1267  hours   (52.8 days)
        Half-Life from Model Lake : 1.397E+004  hours   (582.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:              52.85  percent
        Total biodegradation:        0.50  percent
        Total sludge adsorption:    52.33  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.119           6.73         1000       
       Water     10.9            1.44e+003    1000       
       Soil      79.7            2.88e+003    1000       
       Sediment  9.33            1.3e+004     0          
         Persistence Time: 2.02e+003 hr
    
    
    
    
                        

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