ChemSpider 2D Image | Quinestrol | C25H32O2

Quinestrol

  • Molecular FormulaC25H32O2
  • Average mass364.520 Da
  • Monoisotopic mass364.240234 Da
  • ChemSpider ID8694
  • 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

(17α)-3-(Cyclopentyloxy)-19-norpregna-1(10),2,4-trien-20-in-17-ol [German] [ACD/IUPAC Name]
(17α)-3-(Cyclopentyloxy)-19-norpregna-1(10),2,4-trien-20-yn-17-ol [ACD/IUPAC Name]
(17α)-3-(Cyclopentyloxy)-19-norprégna-1(10),2,4-trién-20-yn-17-ol [French] [ACD/IUPAC Name]
152-43-2 [RN]
17a-Ethinylestradiol 3-Cyclopentyl Ether
17α-ETHYNYL-1,3,5(10)-ESTRATRIENE-3,17β-DIOL 3-CYCLOPENTYL ETHER
19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-, (17α)-
19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-, (17α)-
205-803-1 [EINECS]
3-(Cyclopentyloxy)-19-nor-17a-pregna-1,3,5(10)-trien-20-yn-17-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07619 [DBID]
D00576 [DBID]
E7887_SIGMA [DBID]
MLS000069756 [DBID]
SMR000058815 [DBID]
W 3566 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 218.8±24.4 °C
Index of Refraction: 1.596
Molar Refractivity: 107.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6539.71
ACD/KOC (pH 5.5): 18739.93
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6539.69
ACD/KOC (pH 7.4): 18739.89
Polar Surface Area: 29 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 316.0±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-010  (Modified Grain method)
    MP  (exp database):  107.5 deg C
    Subcooled liquid VP: 5.86E-009 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):  0.05023
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079393 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 :   6.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -6.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7615  (months      )
   Biowin4 (Primary Survey Model) :   2.9550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1326
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1851
 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):  7.81E-007 Pa (5.86E-009 mm Hg)
  Log Koa (Koawin est  ): 13.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84 
       Octanol/air (Koa) model:  2.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6262 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.477E+005
      Log Koc:  5.394 

 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 = 4.271 (BCF = 1.865e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+005  hours   (7537 days)
    Half-Life from Model Lake : 1.973E+006  hours   (8.223E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       0.022           2.45         1000       
   Water     1.95            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.48e+003 hr




                    

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