Found 7 results

Search term: MF = 'C_{26}H_{31}BrO_{3}'
ChemSpider 2D Image | 17-Oxoandrost-5-en-3-yl 4-bromobenzoate | C26H31BrO3

17-Oxoandrost-5-en-3-yl 4-bromobenzoate

  • Molecular FormulaC26H31BrO3
  • Average mass471.427 Da
  • Monoisotopic mass470.145660 Da
  • ChemSpider ID4418431

More details:

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

17-Oxoandrost-5-en-3-yl 4-bromobenzoate [ACD/IUPAC Name]
17-Oxoandrost-5-en-3-yl-4-brombenzoat [German] [ACD/IUPAC Name]
4-Bromobenzoate de 17-oxoandrost-5-én-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, 17-oxoandrost-5-en-3-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30187.78
ACD/KOC (pH 5.5): 56007.68
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30187.78
ACD/KOC (pH 7.4): 56007.68
Polar Surface Area: 43 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 350.4±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-010  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  0.004272
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.267E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -5.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2259
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7148  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3206
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4691
 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):  3.08E-006 Pa (2.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3947 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.734E+005
      Log Koc:  5.675 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.249E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.376  days   
  Kb Half-Life at pH 7:       3.515  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.175 (BCF = 1.496e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.739E+004  hours   (1558 days)
    Half-Life from Model Lake : 4.081E+005  hours   (1.7E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00608         1.34         1000       
   Water     1.16            4.32e+003    1000       
   Soil      44.3            8.64e+003    1000       
   Sediment  54.5            3.89e+004    0          
     Persistence Time: 9.84e+003 hr

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