ChemSpider 2D Image | (3alpha,6alpha,9beta,10alpha,13alpha,17alpha)-5-Bromo-6,19-epoxyandrostane-3,17-diol | C19H29BrO3

(3α,6α,9β,10α,13α,17α)-5-Bromo-6,19-epoxyandrostane-3,17-diol

  • Molecular FormulaC19H29BrO3
  • Average mass385.336 Da
  • Monoisotopic mass384.130005 Da
  • ChemSpider ID10035767

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3α,6α,9β,10α,13α,17α)-5-Brom-6,19-epoxyandrostan-3,17-diol [German] [ACD/IUPAC Name]
(3α,6α,9β,10α,13α,17α)-5-Bromo-6,19-epoxyandrostane-3,17-diol [ACD/IUPAC Name]
(3α,6α,9β,10α,13α,17α)-5-Bromo-6,19-époxyandrostane-3,17-diol [French] [ACD/IUPAC Name]
Androstane-3,17-diol, 5-bromo-6,19-epoxy-, (3α,6α,9β,10α,13α,17α)- [ACD/Index Name]

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

ZINC01041153 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 498.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.3±6.0 kJ/mol
Flash Point: 255.2±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.06
ACD/KOC (pH 5.5): 470.92
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.06
ACD/KOC (pH 7.4): 470.92
Polar Surface Area: 50 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 266.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 5.73E-009 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):  3.638
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -8.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0638
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0515  (months      )
   Biowin4 (Primary Survey Model) :   3.1160  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7222
 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):  7.64E-007 Pa (5.73E-009 mm Hg)
  Log Koa (Koawin est  ): 12.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93 
       Octanol/air (Koa) model:  0.592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8987 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.7
      Log Koc:  2.120 

 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 = 2.019 (BCF = 104.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.341E+007  hours   (1.392E+006 days)
    Half-Life from Model Lake : 3.645E+008  hours   (1.519E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0246          5.47         1000       
   Water     10              1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.928           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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