ChemSpider 2D Image | Anecortave | C23H30O5

Anecortave

  • Molecular FormulaC23H30O5
  • Average mass386.481 Da
  • Monoisotopic mass386.209320 Da
  • ChemSpider ID99892
  • defined stereocentres - 5 of 5 defined stereocentres


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

17-a,21-Dihydroxypregna-4,9(11)-diene-3,20-dione 21-Acetate
17-Hydroxy-3,20-dioxopregna-4,9(11)-dien-21-yl acetate [ACD/IUPAC Name]
17-Hydroxy-3,20-dioxopregna-4,9(11)-dien-21-yl-acetat [German] [ACD/IUPAC Name]
21-(Acetyloxy)-17a-hydroxypregna-4,9(11)-diene-3,20-dione
231-812-5 [EINECS]
7747
7753-60-8 [RN]
Acétate de 17-hydroxy-3,20-dioxoprégna-4,9(11)-dién-21-yle [French] [ACD/IUPAC Name]
anecortava [Spanish] [INN]
Anecortave [INN] [Wiki]
More...

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

AL 3789 [DBID]
AL-3789 [DBID]
D01733 [DBID]
NSC 15475 [DBID]
NSC 24345 [DBID]
NSC15475 [DBID]
NSC24345 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 551.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.7±6.0 kJ/mol
Flash Point: 188.4±23.6 °C
Index of Refraction: 1.572
Molar Refractivity: 103.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.25
ACD/KOC (pH 5.5): 1697.30
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.25
ACD/KOC (pH 7.4): 1697.29
Polar Surface Area: 81 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 313.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 8.95E-010 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):  14.9
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.096E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1996
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8040  (months      )
   Biowin4 (Primary Survey Model) :   3.0143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5704
   Biowin6 (MITI Non-Linear Model):   0.2010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8995
 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):  1.19E-007 Pa (8.95E-010 mm Hg)
  Log Koa (Koawin est  ): 11.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  0.0851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.8175 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.8
      Log Koc:  2.274 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.920 (BCF = 83.27)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.503E+006  hours   (2.71E+005 days)
    Half-Life from Model Lake : 7.094E+007  hours   (2.956E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0265          0.971        1000       
   Water     14.3            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.956           1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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