ChemSpider 2D Image | (5alpha,17xi)-19-Norpregn-6-en-20-yne-5,17-diol | C20H28O2

(5α,17ξ)-19-Norpregn-6-en-20-yne-5,17-diol

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID165852

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(5α,17ξ)-19-Norpregn-6-en-20-in-5,17-diol [German] [ACD/IUPAC Name]
(5α,17ξ)-19-Norpregn-6-en-20-yne-5,17-diol [ACD/IUPAC Name]
(5α,17ξ)-19-Norprégn-6-én-20-yne-5,17-diol [French] [ACD/IUPAC Name]
Estr-6-ene-5,17-diol, 17-ethynyl-, (5α)- [ACD/Index Name]
(5α,17α)-19-Norpregn-6-en-20-yne-5,17-diol
17α-Ethinyl-6-estrene-5α,7β-diol
38631-94-6 [RN]
Org OI-65
Org-O1 65

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 425.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 191.8±23.3 °C
Index of Refraction: 1.588
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.06
ACD/KOC (pH 5.5): 1733.39
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.06
ACD/KOC (pH 7.4): 1733.39
Polar Surface Area: 40 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 259.1±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  11.94
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.804E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -5.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0527
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8989  (months      )
   Biowin4 (Primary Survey Model) :   2.9539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2415
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1955
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 8.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.000225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.0177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9850 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1360
      Log Koc:  3.133 

 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 = 2.014 (BCF = 103.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+004  hours   (479.5 days)
    Half-Life from Model Lake : 1.257E+005  hours   (5237 days)

 Removal In Wastewater Treatment:
    Total removal:              13.50  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.0587          2.34         1000       
   Water     13.7            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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