ChemSpider 2D Image | (9xi,14xi,17beta)-2-Methoxyestra-1(10),2,4-triene-3,17-diol | C19H26O3

(9ξ,14ξ,17β)-2-Methoxyestra-1(10),2,4-triene-3,17-diol

  • Molecular FormulaC19H26O3
  • Average mass302.408 Da
  • Monoisotopic mass302.188202 Da
  • ChemSpider ID335115

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(9ξ,14ξ,17β)-2-Methoxyestra-1(10),2,4-trien-3,17-diol [German] [ACD/IUPAC Name]
(9ξ,14ξ,17β)-2-Methoxyestra-1(10),2,4-triene-3,17-diol [ACD/IUPAC Name]
(9ξ,14ξ,17β)-2-Méthoxyestra-1(10),2,4-triène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1(10),2,4-triene-3,17-diol, 2-methoxy-, (9ξ,14ξ,17β)- [ACD/Index Name]
2-Methoxyestra-1,3,5(10)-triene-3,17β-diol
2-Methoxyestradiol
2-Methoxy-β-estradiol
362-07-2 [RN]

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

NCI60_021048 [DBID]
NSC659853 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 234.7±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.84
ACD/KOC (pH 5.5): 1603.55
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 210.57
ACD/KOC (pH 7.4): 1601.57
Polar Surface Area: 50 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 256.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  23.3
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   1.14E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9354
   Biowin2 (Non-Linear Model)     :   0.9183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3884
   Biowin6 (MITI Non-Linear Model):   0.1444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1415
 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):  6.75E-006 Pa (5.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.445 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1061 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.165E+004
      Log Koc:  4.066 

 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 = 2.201 (BCF = 158.9)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.931E+008  hours   (3.721E+007 days)
    Half-Life from Model Lake : 9.743E+009  hours   (4.06E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000181        2.33         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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