ChemSpider 2D Image | Amebucort | C28H40O7

Amebucort

  • Molecular FormulaC28H40O7
  • Average mass488.613 Da
  • Monoisotopic mass488.277405 Da
  • ChemSpider ID2342857
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(6a,11b)-21-(Acetyloxy)-11-hydroxy-6-methyl-3,20-dioxopregn-4-en-17-yl butyrate
(6α)-21-Acetoxy-11-hydroxy-6-methyl-3,20-dioxopregn-4-en-17-yl butyrate [ACD/IUPAC Name]
(6α)-21-Acetoxy-11-hydroxy-6-methyl-3,20-dioxopregn-4-en-17-ylbutyrat [German] [ACD/IUPAC Name]
(6α,11β)-21-Acetoxy-11-hydroxy-6-methyl-3,20-dioxopregn-4-en-17-yl butyrate [ACD/IUPAC Name]
(6α,11β)-21-Acetoxy-11-hydroxy-6-methyl-3,20-dioxopregn-4-en-17-ylbutyrat [German] [ACD/IUPAC Name]
11b,17,21-Trihydroxy-6a-methylpregn-4-ene-3,20-dione 21-Acetate 17-Butyrate
5810
7YRF8G0G0F
83625-35-8 [RN]
Amebucort [INN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.0±6.0 kJ/mol
Flash Point: 192.7±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 779.16
ACD/KOC (pH 5.5): 4087.23
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 779.16
ACD/KOC (pH 7.4): 4087.23
Polar Surface Area: 107 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 406.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-011 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):  1.112
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.143 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 :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.891E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4839
   Biowin2 (Non-Linear Model)     :   0.3255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8784  (months      )
   Biowin4 (Primary Survey Model) :   3.2254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8825
   Biowin6 (MITI Non-Linear Model):   0.3466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3902
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 17.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  3.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8164 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  508.7
      Log Koc:  2.706 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.047E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.919  days   
  Kb Half-Life at pH 7:      39.188  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.358 (BCF = 228.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.191E+011  hours   (3.413E+010 days)
    Half-Life from Model Lake : 8.936E+012  hours   (3.723E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.000886        2.03         1000       
   Water     8.61            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.4             1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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