ChemSpider 2D Image | TIGESTOL | C20H28O

TIGESTOL

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID12892
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17a)-19-Norpregn-5(10)-en-20-yn-17-ol
(17α)-19-Norpregn-5(10)-en-20-in-17-ol [German] [ACD/IUPAC Name]
(17α)-19-Norpregn-5(10)-en-20-yn-17-ol [ACD/IUPAC Name]
(17α)-19-Norprégn-5(10)-én-20-yn-17-ol [French] [ACD/IUPAC Name]
19-Norpregn-5(10)-en-20-yn-17-ol, (17α)-
896-71-9 [RN]
Estr-5(10)-en-17-ol, 17-ethynyl-, (17β)- [ACD/Index Name]
TIGESTOL
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
D06145
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.3±6.0 kJ/mol
Flash Point: 177.4±21.7 °C
Index of Refraction: 1.568
Molar Refractivity: 85.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4806.12
ACD/KOC (pH 5.5): 15032.15
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4806.11
ACD/KOC (pH 7.4): 15032.11
Polar Surface Area: 20 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 260.4±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.8666
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43601 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 :   3.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -3.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2443
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1463  (months      )
   Biowin4 (Primary Survey Model) :   3.1305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9937
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 9.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.000649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.0493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3728 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.002998 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.943E+004
      Log Koc:  4.469 

 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 = 3.584 (BCF = 3838)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      295.6  hours   (12.32 days)
    Half-Life from Model Lake :       3366  hours   (140.3 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0033          0.204        1000       
   Water     5.05            1.44e+003    1000       
   Soil      46.5            2.88e+003    1000       
   Sediment  48.4            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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