ChemSpider 2D Image | MFCD00871567 | C19H30O3

MFCD00871567

  • Molecular FormulaC19H30O3
  • Average mass306.440 Da
  • Monoisotopic mass306.219482 Da
  • ChemSpider ID9418743
  • defined stereocentres - 8 of 8 defined stereocentres


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

(3α,5β,16α)-3,16-Dihydroxyandrostan-17-on [German] [ACD/IUPAC Name]
(3α,5β,16α)-3,16-Dihydroxyandrostan-17-one [ACD/IUPAC Name]
(3α,5β,16α)-3,16-Dihydroxyandrostan-17-one [French] [ACD/IUPAC Name]
14167-50-1 [RN]
16α-Hydroxyetiocholanolone
3α,16α-Dihydroxy-5β-androstan-17-one
5β-Androstane-3α,16α-diol-17-one
Androstan-17-one, 3,16-dihydroxy-, (3α,5β,16α)- [ACD/Index Name]
MFCD00871567
(3R,5R,8R,9S,10S,13S,14S,16R)-3,16-Dihydroxy-10,13-dimethyltetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H4003_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 454.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±6.0 kJ/mol
Flash Point: 242.9±25.2 °C
Index of Refraction: 1.556
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.42
ACD/KOC (pH 5.5): 804.40
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.42
ACD/KOC (pH 7.4): 804.40
Polar Surface Area: 58 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 264.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  41.3
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  448.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.292E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -4.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5581
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6090
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8413
 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):  2.13E-006 Pa (1.6E-008 mm Hg)
  Log Koa (Koawin est  ): 7.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41 
       Octanol/air (Koa) model:  4.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.000342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2413 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.09
      Log Koc:  1.846 

 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 = 1.496 (BCF = 31.32)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1033  hours   (43.04 days)
    Half-Life from Model Lake : 1.141E+004  hours   (475.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           5.21         1000       
   Water     18.6            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.305           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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