ChemSpider 2D Image | Quingestanol | C25H34O2

Quingestanol

  • Molecular FormulaC25H34O2
  • Average mass366.536 Da
  • Monoisotopic mass366.255890 Da
  • ChemSpider ID8017842
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17b)-3-(Cyclopentyloxy)-17-ethynylestra-3,5-dien-17-ol
(17α)-3-(Cyclopentyloxy)-19-norpregna-3,5-dien-20-in-17-ol [German] [ACD/IUPAC Name]
(17α)-3-(Cyclopentyloxy)-19-norpregna-3,5-dien-20-yn-17-ol [ACD/IUPAC Name]
(17α)-3-(Cyclopentyloxy)-19-norprégna-3,5-dién-20-yn-17-ol [French] [ACD/IUPAC Name]
(17β)-3-(Cyclopentyloxy)-17-ethynylestra-3,5-dien-17-ol
10592-65-1 [RN]
234-199-2 [EINECS]
3-(cyclopentyloxy)-19-nor-17α-pregna-3,5-dien-20-yn-17-ol
Estra-3,5-dien-17-ol, 3-(cyclopentyloxy)-17-ethynyl-, (17β)- [ACD/Index Name]
quingestanol [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 520.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 230.0±24.4 °C
Index of Refraction: 1.583
Molar Refractivity: 107.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3669.04
ACD/KOC (pH 5.5): 12390.83
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3669.03
ACD/KOC (pH 7.4): 12390.81
Polar Surface Area: 29 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 323.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  0.2605
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -4.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1422
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9562  (months      )
   Biowin4 (Primary Survey Model) :   3.0023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0504
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4391
 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):  1.39E-006 Pa (1.04E-008 mm Hg)
  Log Koa (Koawin est  ): 10.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16 
       Octanol/air (Koa) model:  0.00918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.0837 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.103 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1112.234375 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.484 Min
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.925E+004
      Log Koc:  4.773 

 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 = 3.615 (BCF = 4122)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4313  hours   (179.7 days)
    Half-Life from Model Lake : 4.721E+004  hours   (1967 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.66  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       0.000373        0.0238       1000       
   Water     4.84            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 3.07e+003 hr




                    

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