ChemSpider 2D Image | 16alpha,17alpha-Epoxy-5alpha-androstan-3alpha-ol | C19H30O2

16α,17α-Epoxy-5α-androstan-3α-ol

  • Molecular FormulaC19H30O2
  • Average mass290.440 Da
  • Monoisotopic mass290.224579 Da
  • ChemSpider ID19992875
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3α,5α,16α,17α)-16,17-Epoxyandrostan-3-ol [ACD/IUPAC Name]
(3α,5α,16α,17α)-16,17-Epoxyandrostan-3-ol [German] [ACD/IUPAC Name]
(3α,5α,16α,17α)-16,17-Époxyandrostan-3-ol [French] [ACD/IUPAC Name]
16α,17α-Epoxy-5α-androstan-3α-ol
Androstan-3-ol, 16,17-epoxy-, (3α,5α,16α,17α)- [ACD/Index Name]
(1R,2S,4R,6S,7S,10S,11S,14R,16S)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.1±6.0 kJ/mol
Flash Point: 166.3±14.6 °C
Index of Refraction: 1.549
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 571.29
ACD/KOC (pH 5.5): 3273.11
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 571.29
ACD/KOC (pH 7.4): 3273.11
Polar Surface Area: 33 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 260.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.98E-006 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):  38.07
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-009  atm-m3/mole
   Group Method:   5.11E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0528
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3916
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8000
 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):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 10.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.00927 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1419 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1474
      Log Koc:  3.169 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.077E-001  L/mol-sec
  Ka Half-Life at pH 7:     158.009  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.072 (BCF = 117.9)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.868E+005  hours   (1.611E+004 days)
    Half-Life from Model Lake : 4.219E+006  hours   (1.758E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0251          7.31         1000       
   Water     12              900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement