ChemSpider 2D Image | (16alpha)-3,17-Dihydroxy-16-methylpregn-5-en-20-one | C22H34O3

(16α)-3,17-Dihydroxy-16-methylpregn-5-en-20-one

  • Molecular FormulaC22H34O3
  • Average mass346.504 Da
  • Monoisotopic mass346.250793 Da
  • ChemSpider ID17465107

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(16α)-3,17-Dihydroxy-16-methylpregn-5-en-20-on [German] [ACD/IUPAC Name]
(16α)-3,17-Dihydroxy-16-methylpregn-5-en-20-one [ACD/IUPAC Name]
(16α)-3,17-Dihydroxy-16-méthylprégn-5-én-20-one [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 3,17-dihydroxy-16-methyl-, (16α)- [ACD/Index Name]
1-[(8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
1260148-47-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 483.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±6.0 kJ/mol
    Flash Point: 260.6±25.2 °C
    Index of Refraction: 1.562
    Molar Refractivity: 98.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.87
    ACD/KOC (pH 5.5): 2462.41
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 383.87
    ACD/KOC (pH 7.4): 2462.41
    Polar Surface Area: 58 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 304.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  1.937
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.201E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -4.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1963
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9345  (months      )
   Biowin4 (Primary Survey Model) :   2.9947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4604
 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):  8.03E-007 Pa (6.02E-009 mm Hg)
  Log Koa (Koawin est  ): 8.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  3.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.00268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3972 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337
      Log Koc:  2.528 

 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 = 2.479 (BCF = 301.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      454.1  hours   (18.92 days)
    Half-Life from Model Lake :       5110  hours   (212.9 days)

 Removal In Wastewater Treatment:
    Total removal:              36.40  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.94  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0348          1.34         1000       
   Water     12.6            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  5.17            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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