ChemSpider 2D Image | 4-Bromo-17-hydroxy-3,11,20-trioxopregnan-21-yl acetate | C23H31BrO6

4-Bromo-17-hydroxy-3,11,20-trioxopregnan-21-yl acetate

  • Molecular FormulaC23H31BrO6
  • Average mass483.393 Da
  • Monoisotopic mass482.130402 Da
  • ChemSpider ID3651130

More details:

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

4-Brom-17-hydroxy-3,11,20-trioxopregnan-21-yl-acetat [German] [ACD/IUPAC Name]
4-Bromo-17-hydroxy-3,11,20-trioxopregnan-21-yl acetate [ACD/IUPAC Name]
Acétate de 4-bromo-17-hydroxy-3,11,20-trioxoprégnan-21-yle [French] [ACD/IUPAC Name]
Pregnane-3,11,20-trione, 21-(acetyloxy)-4-bromo-17-hydroxy- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 586.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.6±6.0 kJ/mol
Flash Point: 308.6±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.25
ACD/KOC (pH 5.5): 630.72
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.25
ACD/KOC (pH 7.4): 630.71
Polar Surface Area: 98 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 344.7±3.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  38.36
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -12.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1141
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5215
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6669
 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):  1.84E-009 Pa (1.38E-011 mm Hg)
  Log Koa (Koawin est  ): 14.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+003 
       Octanol/air (Koa) model:  71.6 
   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 =  39.9971 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  523.9
      Log Koc:  2.719 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.465E+010  hours   (3.944E+009 days)
    Half-Life from Model Lake : 1.033E+012  hours   (4.302E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00473         6.42         1000       
   Water     18.1            4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  0.0985          3.89e+004    0          
     Persistence Time: 3.55e+003 hr

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