ChemSpider 2D Image | Altrenogest | C21H26O2


  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID8216634
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

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

(8S,13S,14S,17R)-17-Allyl-17-hydroxy-13-methyl-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-on [German] [ACD/IUPAC Name]
(8S,13S,14S,17R)-17-Allyl-17-hydroxy-13-methyl-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one [ACD/IUPAC Name]
(8S,13S,14S,17R)-17-Allyl-17-hydroxy-13-méthyl-1,2,6,7,8,13,14,15,16,17-décahydro-3H-cyclopenta[a]phénanthrén-3-one [French] [ACD/IUPAC Name]
212-703-1 [EINECS]

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

A 35957 [DBID]
DRC 6246 [DBID]
R 2267 [DBID]
RU 2267 [DBID]
A-35957 [DBID]
D02840 [DBID]
DRC-6246 [DBID]
RH-2267 [DBID]
RU-2267 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 210.1±21.3 °C
Index of Refraction: 1.594
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.66
ACD/KOC (pH 5.5): 2179.35
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.66
ACD/KOC (pH 7.4): 2179.35
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 46.5±5.0 dyne/cm
Molar Volume: 269.8±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-009  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  14.77
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5838 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.444E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -6.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2387
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0664  (months      )
   Biowin4 (Primary Survey Model) :   3.0707  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2718
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3602
 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):  9.11E-006 Pa (6.83E-008 mm Hg)
  Log Koa (Koawin est  ): 10.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.6448 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.082 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.560001 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     45.138 Min
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4970
      Log Koc:  3.696 

 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 = 2.337 (BCF = 217.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.117E+005  hours   (1.299E+004 days)
    Half-Life from Model Lake :   3.4E+006  hours   (1.417E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0103          0.38         1000       
   Water     13.3            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  3.44            1.3e+004     0          
     Persistence Time: 1.7e+003 hr


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