ChemSpider 2D Image | 17β-Dihydroequilin | C18H22O2

17β-Dihydroequilin

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID10128322
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(17b)-Estra-1,3,5(10),7-tetraene-3,17-diol
(17β)-Estra-1,3,5(10),7-tetraen-3,17-diol [German] [ACD/IUPAC Name]
(17β)-Estra-1,3,5(10),7-tetraene-3,17-diol [ACD/IUPAC Name]
(17β)-Estra-1,3,5(10),7-tétraène-3,17-diol [French] [ACD/IUPAC Name]
?-dihydroequilin
17β-Dihydroequilin
17β-Dihydroequilin [Wiki]
222-633-3 [EINECS]
3563-27-7 [RN]
Dihydroequilin
More...

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

C14485 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 217.2±23.3 °C
Index of Refraction: 1.637
Molar Refractivity: 78.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.45
ACD/KOC (pH 5.5): 1703.69
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.06
ACD/KOC (pH 7.4): 1700.76
Polar Surface Area: 40 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 219.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-009  (Modified Grain method)
    MP  (exp database):  174.5 deg C
    Subcooled liquid VP: 1.93E-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):  113.6
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8188
   Biowin2 (Non-Linear Model)     :   0.6518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2704
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3284
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 12.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  1.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4104 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.856 (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 = 2.270 (BCF = 186.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.547E+007  hours   (1.061E+006 days)
    Half-Life from Model Lake : 2.778E+008  hours   (1.158E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00219         0.424        1000       
   Water     11.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.01            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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