ChemSpider 2D Image | 17β-Dihydroequilenin | C18H20O2

17β-Dihydroequilenin

  • Molecular FormulaC18H20O2
  • Average mass268.350 Da
  • Monoisotopic mass268.146332 Da
  • ChemSpider ID2297390
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(17β)-Estra-1,3,5(10),6,8-pentaen-3,17-diol [German] [ACD/IUPAC Name]
(17β)-Estra-1,3,5(10),6,8-pentaene-3,17-diol [ACD/IUPAC Name]
(17β)-Estra-1,3,5(10),6,8-pentaène-3,17-diol [French] [ACD/IUPAC Name]
(17β)-Estra-1,3,5,7,9-pentaene-3,17-diol
1423-97-8 [RN]
17β-Dihydroequilenin [Wiki]
215-835-8 [EINECS]
Estra-1,3,5(10),6,8-pentaene-3,17-diol, (17β)- [ACD/Index Name]
estra-1,3,5,7,9-pentaene-3,17-diol, (17β)-
Estra-1,3,5,7,9-pentaene-3,17-diol, (17β)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 472.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 226.1±23.3 °C
Index of Refraction: 1.677
Molar Refractivity: 80.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.67
ACD/KOC (pH 5.5): 2317.40
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 351.21
ACD/KOC (pH 7.4): 2307.84
Polar Surface Area: 40 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 214.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  72.66
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-012  atm-m3/mole
   Group Method:   1.47E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.998E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -9.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8197
   Biowin2 (Non-Linear Model)     :   0.6582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2544
   Biowin6 (MITI Non-Linear Model):   0.1201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3651
 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):  6.23E-006 Pa (4.67E-008 mm Hg)
  Log Koa (Koawin est  ): 14.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.482 
       Octanol/air (Koa) model:  29.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2707 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.603E+004
      Log Koc:  4.205 

 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 = 2.456 (BCF = 285.5)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.525E+009  hours   (2.719E+008 days)
    Half-Life from Model Lake : 7.118E+010  hours   (2.966E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       2.47e-005       1.2          1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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