ChemSpider 2D Image | (17beta)-3-(Tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-17-ol | C23H32O3

(17β)-3-(Tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-17-ol

  • Molecular FormulaC23H32O3
  • Average mass356.498 Da
  • Monoisotopic mass356.235138 Da
  • ChemSpider ID226239

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(17β)-3-(Tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-17-ol [ACD/IUPAC Name]
(17β)-3-(Tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-17-ol [German] [ACD/IUPAC Name]
(17β)-3-(Tétrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trién-17-ol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-ol, 3-[(tetrahydro-2H-pyran-2-yl)oxy]-, (17β)- [ACD/Index Name]
(8R,9S,13S,14S,17S)-13-methyl-3-(tetrahydro-2H-pyran-2-yloxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
17β-Estradiol, 3- (tetrahydropyran-2-yl ether)
41781-86-6 [RN]
CHEMBL472508
Estra-1,3,5(10)-trien-17β-ol, 3-[(tetrahydropyran-2-yl)oxy]-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL472508/

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

NSC86473 [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: 514.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 264.9±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 978.13
ACD/KOC (pH 5.5): 4809.80
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 978.13
ACD/KOC (pH 7.4): 4809.80
Polar Surface Area: 39 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 311.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  0.3471
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-011  atm-m3/mole
   Group Method:   2.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -8.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4465
   Biowin2 (Non-Linear Model)     :   0.0638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1427  (months      )
   Biowin4 (Primary Survey Model) :   3.2397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2639
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9360
 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):  7.79E-007 Pa (5.84E-009 mm Hg)
  Log Koa (Koawin est  ): 14.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85 
       Octanol/air (Koa) model:  64.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8236 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8361
      Log Koc:  3.922 

 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 = 3.558 (BCF = 3612)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.521E+007  hours   (1.467E+006 days)
    Half-Life from Model Lake : 3.841E+008  hours   (1.6E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0117          2.34         1000       
   Water     4.35            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  39.5            1.3e+004     0          
     Persistence Time: 3.78e+003 hr

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