ChemSpider 2D Image | Methylestradiol | C19H26O2

Methylestradiol

  • Molecular FormulaC19H26O2
  • Average mass286.409 Da
  • Monoisotopic mass286.193268 Da
  • ChemSpider ID59787

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-17-Methylestra-1,3,5(10)-triene-3,17-diol
(17β)-17-Methylestra-1,3,5(10)-trien-3,17-diol [German] [ACD/IUPAC Name]
(17β)-17-Methylestra-1,3,5(10)-triene-3,17-diol [ACD/IUPAC Name]
(17β)-17-Méthylestra-1,3,5(10)-triène-3,17-diol [French] [ACD/IUPAC Name]
200-342-2 [EINECS]
206-128-5 [EINECS]
302-76-1 [RN]
57-63-6 [RN]
Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17β)-
Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17β)- [ACD/Index Name]
More...

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

08IS5358PS [DBID]
423D2T571U [DBID]
437 [DBID]
C14483 [DBID]
NSC 52245 [DBID]
NSC52245 [DBID]
UNII:08IS5358PS [DBID]
UNII-08IS5358PS [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: 444.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 205.7±23.3 °C
Index of Refraction: 1.585
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 744.31
ACD/KOC (pH 5.5): 3955.48
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 743.34
ACD/KOC (pH 7.4): 3950.34
Polar Surface Area: 40 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 251.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  31.87
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-011  atm-m3/mole
   Group Method:   1.28E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -8.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4685
   Biowin2 (Non-Linear Model)     :   0.0800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0487  (months      )
   Biowin4 (Primary Survey Model) :   3.0303  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1431
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9214
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  3.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5611 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.399E+004
      Log Koc:  4.380 

 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 = 2.685 (BCF = 484.4)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.741E+008  hours   (3.225E+007 days)
    Half-Life from Model Lake : 8.445E+009  hours   (3.519E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       2.87e-005       2.17         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement