ChemSpider 2D Image | 1-METHYL-ETHINYLESTRADIOL | C21H26O2

1-METHYL-ETHINYLESTRADIOL

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID202558

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17α)-1-Methyl-19-norpregna-1,3,5(10)-trien-20-in-3,17-diol [German] [ACD/IUPAC Name]
(17α)-1-Methyl-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol [ACD/IUPAC Name]
(17α)-1-Méthyl-19-norprégna-1,3,5(10)-trién-20-yne-3,17-diol [French] [ACD/IUPAC Name]
1-METHYL-ETHINYLESTRADIOL
Estra-1,3,5(10)-triene-3,17-diol, 17-ethynyl-1-methyl-, (17β)- [ACD/Index Name]
(8R,9S,13S,14S,17R)-17-ethynyl-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
15071-66-6 [RN]
1-Methyl ethynyl estradiol
ETHYNYLESTRADIOL-10METHYL
missing
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC29746 [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: 471.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 215.5±23.3 °C
    Index of Refraction: 1.616
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 956.42
    ACD/KOC (pH 5.5): 4733.10
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 955.43
    ACD/KOC (pH 7.4): 4728.20
    Polar Surface Area: 40 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 55.6±5.0 dyne/cm
    Molar Volume: 260.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  13.66
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -9.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5117
   Biowin2 (Non-Linear Model)     :   0.0992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9207  (months      )
   Biowin4 (Primary Survey Model) :   2.9271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1044
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1182
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  31.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.5251 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.88E+004
      Log Koc:  4.897 

 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 = 2.891 (BCF = 777.4)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+008  hours   (4.907E+006 days)
    Half-Life from Model Lake : 1.285E+009  hours   (5.353E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00102         1.14         1000       
   Water     7.42            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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