ChemSpider 2D Image | ANAGESTONE ACETATE | C24H36O3

ANAGESTONE ACETATE

  • Molecular FormulaC24H36O3
  • Average mass372.541 Da
  • Monoisotopic mass372.266449 Da
  • ChemSpider ID221058
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(6α)-6-Methyl-20-oxopregn-4-en-17-yl acetate [ACD/IUPAC Name]
(6α)-6-Methyl-20-oxopregn-4-en-17-yl-acetat [German] [ACD/IUPAC Name]
17-Hydroxy-6a-methylpregn-4-en-20-one Acetate
17-Hydroxy-6α-methylpregn-4-en-20-one acetate
17-Hydroxy-6α-methylpregn-4-en-20-one acetate
221-535-8 [EINECS]
3137-73-3 [RN]
Acétate de (6α)-6-méthyl-20-oxoprégn-4-én-17-yle [French] [ACD/IUPAC Name]
ANAGESTONE ACETATE [USAN]
Anatropin [Trade name]
More...

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

ORF 1658 [DBID]
D02932 [DBID]
NSC 73880 [DBID]
NSC73880 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 194.8±28.8 °C
Index of Refraction: 1.532
Molar Refractivity: 106.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11352.85
ACD/KOC (pH 5.5): 27812.05
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11352.85
ACD/KOC (pH 7.4): 27812.05
Polar Surface Area: 43 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 344.0±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.04578
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5541 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -3.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1994
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8572  (months      )
   Biowin4 (Primary Survey Model) :   3.0567  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4840
   Biowin6 (MITI Non-Linear Model):   0.0951
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6603
 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):  0.000479 Pa (3.59E-006 mm Hg)
  Log Koa (Koawin est  ): 9.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00627 
       Octanol/air (Koa) model:  0.000596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  0.0455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4487 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.152 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.248E+004
      Log Koc:  4.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.803 (BCF = 6355)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      160.2  hours   (6.677 days)
    Half-Life from Model Lake :       1910  hours   (79.58 days)

 Removal In Wastewater Treatment:
    Total removal:              91.40  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.62  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       0.0193          1.42         1000       
   Water     3.56            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 3.49e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form