ChemSpider 2D Image | Metynodiol Diacetate | C25H34O4

Metynodiol Diacetate

  • Molecular FormulaC25H34O4
  • Average mass398.535 Da
  • Monoisotopic mass398.245697 Da
  • ChemSpider ID8584022

  • defined stereocentres - 8 of 8 defined stereocentres

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

(3b,11b,17a)-11-Methyl-19-norpregn-4-en-20-yne-3,17-diol Diacetate
(3β,11β,17α)-11-Methyl-19-norpregn-4-en-20-in-3,17-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,11β,17α)-11-Methyl-19-norpregn-4-en-20-yne-3,17-diyl diacetate [ACD/IUPAC Name]
23163-51-1 [RN]
Diacétate de (3β,11β,17α)-11-méthyl-19-norprégn-4-én-20-yne-3,17-diyle [French] [ACD/IUPAC Name]
Estr-4-ene-3,17-diol, 17-ethynyl-11-methyl-, diacetate, (3β,11β,17β)- [ACD/Index Name]
Methynodiol diacetate
Metynodiol Diacetate
(3β,11β,17β)-17-(ACETYLOXY)-17-ETHYNYL-11-METHYLESTR-4-EN-3-YL ACETATE
[(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetoxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SC 19198 [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: 468.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 224.6±27.1 °C
Index of Refraction: 1.542
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11826.52
ACD/KOC (pH 5.5): 28637.80
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11826.52
ACD/KOC (pH 7.4): 28637.80
Polar Surface Area: 53 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 351.9±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 2.68E-006 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):  0.04771
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -4.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5383
   Biowin2 (Non-Linear Model)     :   0.8871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1746  (months      )
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5698
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4839
 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):  0.000357 Pa (2.68E-006 mm Hg)
  Log Koa (Koawin est  ): 10.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0084 
       Octanol/air (Koa) model:  0.00448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.402 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1472 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.002998 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.375 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.96E+005
      Log Koc:  5.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.262E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.582  days   
  Kb Half-Life at pH 7:       1.741  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.643 (BCF = 4393)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1997  hours   (83.19 days)
    Half-Life from Model Lake : 2.195E+004  hours   (914.5 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00739         0.49         1000       
   Water     4.61            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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