ChemSpider 2D Image | (17beta)-3-Methoxy-17-(tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-6-one | C24H32O4

(17β)-3-Methoxy-17-(tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-6-one

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID9276198

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(17β)-3-Methoxy-17-(tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-6-on [German] [ACD/IUPAC Name]
(17β)-3-Methoxy-17-(tetrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trien-6-one [ACD/IUPAC Name]
(17β)-3-Méthoxy-17-(tétrahydro-2H-pyran-2-yloxy)estra-1,3,5(10)-trién-6-one [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-6-one, 3-methoxy-17-[(tetrahydro-2H-pyran-2-yl)oxy]-, (17β)- [ACD/Index Name]
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-(oxan-2-yloxy)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
174497-42-8 [RN]
3-o-methyl 6-keto 17??-estradiol 17-o-tetrahydropyran
3-O-Methyl 6-Keto 17β-Estradiol 17-O-Tetrahydropyran
SCHEMBL5925225

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 225.6±30.2 °C
Index of Refraction: 1.570
Molar Refractivity: 107.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1022.07
ACD/KOC (pH 5.5): 4963.48
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1022.07
ACD/KOC (pH 7.4): 4963.48
Polar Surface Area: 45 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 326.7±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.2641
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-011  atm-m3/mole
   Group Method:   3.79E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.422E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -8.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1208
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9645  (months      )
   Biowin4 (Primary Survey Model) :   3.1064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1948
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6756
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 13.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  7.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1393 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2716
      Log Koc:  3.434 

 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 = 2.211 (BCF = 162.4)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.831E+007  hours   (7.629E+005 days)
    Half-Life from Model Lake : 1.998E+008  hours   (8.323E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00182         3.77         1000       
   Water     6.7             1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  15.4            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

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