ChemSpider 2D Image | (3beta)-17-Iodoandrosta-5,16-dien-3-ol | C19H27IO

(3β)-17-Iodoandrosta-5,16-dien-3-ol

  • Molecular FormulaC19H27IO
  • Average mass398.322 Da
  • Monoisotopic mass398.110657 Da
  • ChemSpider ID9244504

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3β)-17-Iodandrosta-5,16-dien-3-ol [German] [ACD/IUPAC Name]
(3β)-17-Iodoandrosta-5,16-dien-3-ol [ACD/IUPAC Name]
(3β)-17-Iodoandrosta-5,16-dién-3-ol [French] [ACD/IUPAC Name]
Androsta-5,16-dien-3-ol, 17-iodo-, (3β)- [ACD/Index Name]
(3aS,3bR,7S,9aR,9bS,11aS)-1-iodo-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
(3aS,3bR,7S,9aR,9bS,11aS)-1-iodo-9a,11a-dimethyl-3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
(3S,10R,13S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10, 11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,8R,9S,10R,13S,14S)-17-Iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 447.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±6.0 kJ/mol
    Flash Point: 224.4±28.7 °C
    Index of Refraction: 1.618
    Molar Refractivity: 95.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6721.10
    ACD/KOC (pH 5.5): 19110.54
    ACD/LogD (pH 7.4): 5.34
    ACD/BCF (pH 7.4): 6721.10
    ACD/KOC (pH 7.4): 19110.54
    Polar Surface Area: 20 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 273.1±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-009  (Modified Grain method)
    Subcooled liquid VP: 8E-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):  0.1579
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7982 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3488
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0546  (months      )
   Biowin4 (Primary Survey Model) :   3.0956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0245
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6881
 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):  1.07E-005 Pa (8E-008 mm Hg)
  Log Koa (Koawin est  ): 9.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.00133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.0964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4568 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.552999 E-17 cm3/molecule-sec
      Half-Life =     0.152 Days (at 7E11 mol/cm3)
      Half-Life =      3.641 Hrs
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.479E+004
      Log Koc:  4.394 

 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 = 3.635 (BCF = 4315)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      610.6  hours   (25.44 days)
    Half-Life from Model Lake :       6829  hours   (284.5 days)

 Removal In Wastewater Treatment:
    Total removal:              89.72  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0175          1.23         1000       
   Water     4.59            1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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