ChemSpider 2D Image | 1,4-DIHYDROESTRADIOL 3-METHYL ETHER | C19H28O2

1,4-DIHYDROESTRADIOL 3-METHYL ETHER

  • Molecular FormulaC19H28O2
  • Average mass288.424 Da
  • Monoisotopic mass288.208923 Da
  • ChemSpider ID92117

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-3-Methoxyestra-2,5(10)-dien-17-ol [ACD/IUPAC Name]
(17β)-3-Methoxyestra-2,5(10)-dien-17-ol [German] [ACD/IUPAC Name]
(17β)-3-Méthoxyestra-2,5(10)-dién-17-ol [French] [ACD/IUPAC Name]
1,4-DIHYDROESTRADIOL 3-METHYL ETHER
1091-93-6 [RN]
214-130-2 [EINECS]
3-Methoxyestra-2,5(10)-dien-17β-ol
Estra-2,5(10)-dien-17-ol, 3-methoxy-, (17β)- [ACD/Index Name]
(17b)-3-methoxyestra-2,5(10)-dien-17-ol
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
More...

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

UC5Y491C32 [DBID]
C14682 [DBID]
NSC67575 [DBID]
UNII:UC5Y491C32 [DBID]
UNII-UC5Y491C32 [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: 437.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±6.0 kJ/mol
Flash Point: 192.3±23.0 °C
Index of Refraction: 1.564
Molar Refractivity: 84.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 871.56
ACD/KOC (pH 5.5): 4428.60
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 871.56
ACD/KOC (pH 7.4): 4428.60
Polar Surface Area: 29 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 258.8±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-008  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  7.111
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.997 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.149E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2377
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2989
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6576
 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):  0.000106 Pa (7.93E-007 mm Hg)
  Log Koa (Koawin est  ): 8.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0284 
       Octanol/air (Koa) model:  0.000141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.6016 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   156.968750 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.513 Min
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1686
      Log Koc:  3.227 

 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 = 2.739 (BCF = 548.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      790.9  hours   (32.95 days)
    Half-Life from Model Lake :       8770  hours   (365.4 days)

 Removal In Wastewater Treatment:
    Total removal:              54.46  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.92  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00615         0.15         1000       
   Water     15.4            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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