ChemSpider 2D Image | ANDROSTENEDIOL 3-TETRAHYDROPYRANYL ETHER | C24H38O3

ANDROSTENEDIOL 3-TETRAHYDROPYRANYL ETHER

  • Molecular FormulaC24H38O3
  • Average mass374.557 Da
  • Monoisotopic mass374.282104 Da
  • ChemSpider ID193472

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3β,17β)-3-(Tetrahydro-2H-pyran-2-yloxy)androst-5-en-17-ol [ACD/IUPAC Name]
(3β,17β)-3-(Tetrahydro-2H-pyran-2-yloxy)androst-5-en-17-ol [German] [ACD/IUPAC Name]
(3β,17β)-3-(Tétrahydro-2H-pyran-2-yloxy)androst-5-én-17-ol [French] [ACD/IUPAC Name]
3β-[(Tetrahydro-2H-pyran-2-yl)oxy]androst-5-en-17β-ol
5419-51-2 [RN]
Androst-5-en-17-ol, 3-[(tetrahydro-2H-pyran-2-yl)oxy]-, (3β,17β)-
Androst-5-en-17-ol, 3-[(tetrahydro-2H-pyran-2-yl)oxy]-, (3β,17β)- [ACD/Index Name]
Androst-5-en-17β-ol, 3β-[(tetrahydro-2H-pyran-2-yl)oxy]-
ANDROSTENEDIOL 3-TETRAHYDROPYRANYL ETHER
Androst-5-en-17-ol, 3-[ (tetrahydro-2H-pyran-2-yl)oxy]-, (3β, 17β)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I0ZPX26G90 [DBID]
UNII:I0ZPX26G90 [DBID]
C15345 [DBID]
NSC9744 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.8±6.0 kJ/mol
Flash Point: 253.0±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1992.65
ACD/KOC (pH 5.5): 8004.41
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1992.65
ACD/KOC (pH 7.4): 8004.41
Polar Surface Area: 39 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 335.6±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-010  (Modified Grain method)
    Subcooled liquid VP: 9.27E-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):  0.4983
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3346
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0898  (months      )
   Biowin4 (Primary Survey Model) :   3.1104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2155
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6502
 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):  1.24E-006 Pa (9.27E-009 mm Hg)
  Log Koa (Koawin est  ): 12.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43 
       Octanol/air (Koa) model:  0.643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.7301 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3093
      Log Koc:  3.490 

 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 = 3.317 (BCF = 2075)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.311E+005  hours   (3.046E+004 days)
    Half-Life from Model Lake : 7.975E+006  hours   (3.323E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.02            1.15         1000       
   Water     7.18            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  35.1            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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