ChemSpider 2D Image | mestranol | C21H26O2

mestranol

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID6054
  • defined stereocentres - 5 of 5 defined stereocentres


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Featured data source



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

(17a)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
(17b)-17-ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol
(17α)-3-Methoxy-19-norpregna-1(10),2,4-trien-20-in-17-ol [German] [ACD/IUPAC Name]
(17α)-3-Methoxy-19-norpregna-1(10),2,4-trien-20-yn-17-ol [ACD/IUPAC Name]
(17α)-3-Méthoxy-19-norprégna-1(10),2,4-trién-20-yn-17-ol [French] [ACD/IUPAC Name]
(17α)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
(8R,9S,13S,14S,17R)-17-Ethinyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
(8R,9S,13S,14S,17R)-17-éthynyl-3-méthoxy-13-méthyl-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrén-17-ol [French]
17a-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17b-ol
17a-Ethynylestradiol 3-Methyl Ether
More...

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

NSC 84032 [DBID]
46264_RIEDEL [DBID]
855871_ALDRICH [DBID]
AI3-51798 [DBID]
AIDS125773 [DBID]
AIDS-125773 [DBID]
BRN 2625905 [DBID]
C07618 [DBID]
Caswell No. 547A [DBID]
CCRIS 377 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 442.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 190.8±23.0 °C
Index of Refraction: 1.591
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1059.16
ACD/KOC (pH 5.5): 5091.75
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1059.16
ACD/KOC (pH 7.4): 5091.74
Polar Surface Area: 29 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 269.4±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-009  (Modified Grain method)
    MP  (exp database):  150.5 deg C
    Subcooled liquid VP: 1.85E-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):  3.498
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22941 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -6.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4731
   Biowin2 (Non-Linear Model)     :   0.1910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8811  (months      )
   Biowin4 (Primary Survey Model) :   3.0330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2026
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8241
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 11.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3800 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.095E+004
      Log Koc:  4.321 

 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 = 2.901 (BCF = 796.7)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.287E+005  hours   (9531 days)
    Half-Life from Model Lake : 2.495E+006  hours   (1.04E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0372          2.84         1000       
   Water     9.28            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

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