ChemSpider 2D Image | Tosagestin | C21H24O2

Tosagestin

  • Molecular FormulaC21H24O2
  • Average mass308.414 Da
  • Monoisotopic mass308.177643 Da
  • ChemSpider ID140146

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17α)-17-Hydroxy-11-methylen-19-norpregna-4,15-dien-20-in-3-on [German] [ACD/IUPAC Name]
(17α)-17-Hydroxy-11-methylene-19-norpregna-4,15-dien-20-yn-3-one [ACD/IUPAC Name]
(17α)-17-Hydroxy-11-méthylène-19-norprégna-4,15-dién-20-yn-3-one [French] [ACD/IUPAC Name]
110072-15-6 [RN]
11-Methylene-D-15-norethisterone
17-Hydroxy-11-methylene-19-nor-17a-pregna-4,15-dien-20-yn-3-one
Estra-4,15-dien-3-one, 17-ethynyl-17-hydroxy-11-methylene-, (17β)- [ACD/Index Name]
Letogestin
tosagestin [French] [INN]
Tosagestin [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Org 30659 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 465.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.8±6.0 kJ/mol
Flash Point: 197.8±21.3 °C
Index of Refraction: 1.598
Molar Refractivity: 89.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 156.95
ACD/KOC (pH 5.5): 1298.15
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.94
ACD/KOC (pH 7.4): 1298.13
Polar Surface Area: 37 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 262.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-009  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  67.64
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0354 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2397
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.0737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2273
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1137
 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):  1.21E-005 Pa (9.08E-008 mm Hg)
  Log Koa (Koawin est  ): 10.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.55 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.7285 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.734250 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.825 Hrs
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4455
      Log Koc:  3.649 

 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 = 1.752 (BCF = 56.51)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+006  hours   (7.2E+004 days)
    Half-Life from Model Lake : 1.885E+007  hours   (7.855E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0147          0.843        1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.507           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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