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

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

  • Molecular FormulaC23H32O3
  • Average mass356.498 Da
  • Monoisotopic mass356.234985 Da
  • ChemSpider ID19955297
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(17β)-17-(Tetrahydro-2H-pyran-2-yloxy)estra-1(10),2,4-trien-3-ol [German] [ACD/IUPAC Name]
(17β)-17-(Tetrahydro-2H-pyran-2-yloxy)estra-1(10),2,4-trien-3-ol [ACD/IUPAC Name]
(17β)-17-(Tétrahydro-2H-pyran-2-yloxy)estra-1(10),2,4-trién-3-ol [French] [ACD/IUPAC Name]
(17β)-17-(Tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-3-ol [German] [ACD/IUPAC Name]
(17β)-17-(Tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-3-ol [ACD/IUPAC Name]
(17β)-17-(Tétrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trién-3-ol [French] [ACD/IUPAC Name]
17-β-(Tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-3-ol
3589-90-0 [RN]
Estra-1(10),2,4-trien-3-ol, 17-[(tetrahydro-2H-pyran-2-yl)oxy]-, (17β)- [ACD/Index Name]
Estra-1,3,5(10)-trien-3-ol, 17-[(tetrahydro-2H-pyran-2-yl)oxy]-, (17β)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OEU4S60XOJ [DBID]

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

Density: 1.2±0.0 g/cm3
Boiling Point: 508.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 80.9±0.0 kJ/mol
Flash Point: 261.5±0.0 °C
Index of Refraction: 1.585
Molar Refractivity: 102.2±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3786.65
ACD/KOC (pH 5.5): 12673.80
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3781.54
ACD/KOC (pH 7.4): 12656.68
Polar Surface Area: 39 Å2
Polarizability: 40.5±0.0 10-24cm3
Surface Tension: 49.1±0.0 dyne/cm
Molar Volume: 305.0±0.0 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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.3108
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-011  atm-m3/mole
   Group Method:   4.66E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.305E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -8.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0757
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.0631  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0268
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4233
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  31.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.0613 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.613E+004
      Log Koc:  4.820 

 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 = 3.664 (BCF = 4615)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+007  hours   (5.193E+005 days)
    Half-Life from Model Lake :  1.36E+008  hours   (5.665E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00265         1.71         1000       
   Water     3.5             1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  41              1.3e+004     0          
     Persistence Time: 4.41e+003 hr




                    

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