ChemSpider 2D Image | 3-Hydroxy-2-methoxyestra-1(10),2,4,7-tetraen-17-one | C19H22O3

3-Hydroxy-2-methoxyestra-1(10),2,4,7-tetraen-17-one

  • Molecular FormulaC19H22O3
  • Average mass298.376 Da
  • Monoisotopic mass298.156891 Da
  • ChemSpider ID2340164

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-Hydroxy-2-methoxyestra-1(10),2,4,7-tetraen-17-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-methoxyestra-1(10),2,4,7-tetraen-17-one [ACD/IUPAC Name]
3-Hydroxy-2-méthoxyestra-1(10),2,4,7-tétraén-17-one [French] [ACD/IUPAC Name]
3-Hydroxy-2-methoxyestra-1,3,5(10),7-tetraen-17-one
Estra-1(10),2,4,7-tetraen-17-one, 3-hydroxy-2-methoxy- [ACD/Index Name]
Estra-1,3,5(10),7-tetraen-17-one, 3-hydroxy-2-methoxy-
116506-46-8 [RN]
2-Methoxyequilin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 172.4±22.2 °C
Index of Refraction: 1.614
Molar Refractivity: 83.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.35
ACD/KOC (pH 5.5): 1086.21
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.13
ACD/KOC (pH 7.4): 1084.24
Polar Surface Area: 47 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 240.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  24.57
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -9.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7855
   Biowin2 (Non-Linear Model)     :   0.7123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1537  (months      )
   Biowin4 (Primary Survey Model) :   3.2213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3186
   Biowin6 (MITI Non-Linear Model):   0.1440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6986
 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):  7.16E-005 Pa (5.37E-007 mm Hg)
  Log Koa (Koawin est  ): 12.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  0.381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.1910 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 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): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.177E+004
      Log Koc:  4.338 

 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 = 1.742 (BCF = 55.18)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.341E+007  hours   (1.809E+006 days)
    Half-Life from Model Lake : 4.735E+008  hours   (1.973E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000336        0.432        1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.383           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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