ChemSpider 2D Image | Ethynodiol diacetate | C24H32O4

Ethynodiol diacetate

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID8913
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3b,17b)-17-ethynylestr-4-ene-3,17-diyl diacetate
(3S,8R,9S,10R,13S,14S,17R)-17-Ethinyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3,17-diyldiacetat
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetate
(3β,17α)-19-Norpregn-4-en-20-in-3,17-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,17α)-19-Norpregn-4-en-20-yne-3,17-diyl diacetate [ACD/IUPAC Name]
3b,17b-Diacetoxy-17a-ethynyl-4-estrene
8056-92-6 [RN]
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diacétate de (3S,8R,9S,10R,13S,14S,17R)-17-éthynyl-13-méthyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrène-3,17-diyle [French]
Diacétate de (3β,17α)-19-norprégn-4-én-20-yne-3,17-diyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12724 [DBID]
CCRIS 305 [DBID]
D01294 [DBID]
E7263_SIGMA [DBID]
MLS000028661 [DBID]
Prestwick0_000908 [DBID]
Prestwick1_000908 [DBID]
SC 11800 [DBID]
SMR000058858 [DBID]
SPBio_002955 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 461.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 221.8±27.1 °C
Index of Refraction: 1.546
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5979.89
ACD/KOC (pH 5.5): 17577.17
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5979.89
ACD/KOC (pH 7.4): 17577.17
Polar Surface Area: 53 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 335.1±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-007  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  0.1324
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -4.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5450
   Biowin2 (Non-Linear Model)     :   0.9056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2056  (months      )
   Biowin4 (Primary Survey Model) :   3.4440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6184
   Biowin6 (MITI Non-Linear Model):   0.1747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5638
 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):  0.000569 Pa (4.27E-006 mm Hg)
  Log Koa (Koawin est  ): 9.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00527 
       Octanol/air (Koa) model:  0.00225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.16 
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4579 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 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): 0.228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+005
      Log Koc:  5.074 

 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 = 3.321 (BCF = 2095)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2599  hours   (108.3 days)
    Half-Life from Model Lake : 2.852E+004  hours   (1188 days)

 Removal In Wastewater Treatment:
    Total removal:              83.56  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0095          0.492        1000       
   Water     7.37            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  36              1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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