ChemSpider 2D Image | 16?-bromoepiandrosterone | C19H29BrO2

16?-bromoepiandrosterone

  • Molecular FormulaC19H29BrO2
  • Average mass369.336 Da
  • Monoisotopic mass368.135071 Da
  • ChemSpider ID64682

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,5α,16α)-16-Brom-3-hydroxyandrostan-17-on [German] [ACD/IUPAC Name]
(3β,5α,16α)-16-Bromo-3-hydroxyandrostan-17-one [ACD/IUPAC Name]
(3β,5α,16α)-16-Bromo-3-hydroxyandrostan-17-one [French] [ACD/IUPAC Name]
16?-bromoepiandrosterone
16α-bromo-3β-hydroxy-5α-androstan-17-one
28507-02-0 [RN]
3β-Hydroxy-16α-bromo-5α-androstan-17-one
5α-Androstan-17-one, 16α-bromo-3β-hydroxy-
Androstan-17-one, 16-bromo-3-hydroxy-, (3β,5α,16α)- [ACD/Index Name]
(1S,2S,5S,7S,10R,11S,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-one
More...

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

9735KA370S [DBID]
AIDS060007 [DBID]
AIDS-060007 [DBID]
DRG-0318 [DBID]
HE 2000 [DBID]
UNII:9735KA370S [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 448.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 225.1±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 564.84
ACD/KOC (pH 5.5): 3246.62
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 564.84
ACD/KOC (pH 7.4): 3246.62
Polar Surface Area: 37 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 282.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  21.66
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.635E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -7.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3232
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1252  (months      )
   Biowin4 (Primary Survey Model) :   3.1506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3575
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6150
 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):  6.19E-006 Pa (4.64E-008 mm Hg)
  Log Koa (Koawin est  ): 10.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8250 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2317
      Log Koc:  3.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.869 (BCF = 73.9)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+006  hours   (6.387E+004 days)
    Half-Life from Model Lake : 1.672E+007  hours   (6.968E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0485          5.73         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.642           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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