ChemSpider 2D Image | 3,17-dihydroxy-5-estrene | C18H28O2

3,17-dihydroxy-5-estrene

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID7989927

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β,17β)-Estr-5(10)-en-3,17-diol [German] [ACD/IUPAC Name]
(3β,17β)-Estr-5(10)-ene-3,17-diol [ACD/IUPAC Name]
(3β,17β)-Estr-5(10)-ène-3,17-diol [French] [ACD/IUPAC Name]
3,17-dihydroxy-5-estrene
4993-32-2 [RN]
96744-97-7 [RN]
Estr-5(10)-ene-3,17-diol, (3β,17β)- [ACD/Index Name]
Estr-5(10)-ene-3β,17β-diol
(3b,17b)-Estr-5(10)-ene-3,17-diol
(3S,8R,9S,13S,14S,17S)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4287V1Q45G [DBID]
UNII:4287V1Q45G [DBID]
UNII-4287V1Q45G [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±6.0 kJ/mol
    Flash Point: 198.8±23.3 °C
    Index of Refraction: 1.574
    Molar Refractivity: 79.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 320.07
    ACD/KOC (pH 5.5): 2162.02
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 320.07
    ACD/KOC (pH 7.4): 2162.02
    Polar Surface Area: 40 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 47.5±5.0 dyne/cm
    Molar Volume: 241.2±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-009  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  3.874
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.675E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -4.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.4003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5199
   Biowin6 (MITI Non-Linear Model):   0.1756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1951
 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):  2.03E-005 Pa (1.52E-007 mm Hg)
  Log Koa (Koawin est  ): 8.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.000194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  0.0153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0573 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 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): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.9
      Log Koc:  2.686 

 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 = 2.579 (BCF = 379.6)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1731  hours   (72.11 days)
    Half-Life from Model Lake : 1.902E+004  hours   (792.5 days)

 Removal In Wastewater Treatment:
    Total removal:              43.13  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00856         0.203        1000       
   Water     16.3            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  7.03            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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