ChemSpider 2D Image | 3β-Hydroxytibolone | C21H30O2

3β-Hydroxytibolone

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID8015569

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,7α,17α)-7-Methyl-19-norpregn-5(10)-en-20-in-3,17-diol [German] [ACD/IUPAC Name]
(3β,7α,17α)-7-Methyl-19-norpregn-5(10)-en-20-yne-3,17-diol [ACD/IUPAC Name]
(3β,7α,17α)-7-Méthyl-19-norprégn-5(10)-én-20-yne-3,17-diol [French] [ACD/IUPAC Name]
100239-45-0 [RN]
3β-Hydroxytibolone
Estr-5(10)-ene-3,17-diol, 17-ethynyl-7-methyl-, (3β,7α,17β)- [ACD/Index Name]
(1R,3aS,3bR,4R,7S,9bS,11aS)-1-ethynyl-4,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,6H,7H,8H,9H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol
(3S,7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
(3-β-7-α-17-α)-3,17-dihydroxy-7-methyl-19-norpregn-5(10)-en-20-yl-3-one]
19-Norpregn-5(10)-en-20-yne-3,17-diol,7-methyl-, (3b,7a,17a)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 449.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±6.0 kJ/mol
    Flash Point: 201.3±23.3 °C
    Index of Refraction: 1.578
    Molar Refractivity: 91.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1053.40
    ACD/KOC (pH 5.5): 5071.90
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1053.39
    ACD/KOC (pH 7.4): 5071.89
    Polar Surface Area: 40 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 275.2±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-010  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  0.7292
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6956 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3887
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2400  (months      )
   Biowin4 (Primary Survey Model) :   3.2166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2938
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6216
 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):  3.75E-006 Pa (2.81E-008 mm Hg)
  Log Koa (Koawin est  ): 10.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.00261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0616 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.002998 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2384
      Log Koc:  3.377 

 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 = 3.034 (BCF = 1082)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6371  hours   (265.5 days)
    Half-Life from Model Lake : 6.966E+004  hours   (2902 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00471         0.202        1000       
   Water     9.96            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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