ChemSpider 2D Image | 1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-3-(tetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dimethyl-4-hexen-1-one | C32H52O3

1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-3-(tetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dimethyl-4-hexen-1-one

  • Molecular FormulaC32H52O3
  • Average mass484.754 Da
  • Monoisotopic mass484.391632 Da
  • ChemSpider ID116751
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-3-(tetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dimethyl-4-hexen-1-on [German] [ACD/IUPAC Name]
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-3-(tetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dimethyl-4-hexen-1-one [ACD/IUPAC Name]
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Diméthyl-3-(tétrahydro-2H-pyran-2-yloxy)hexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-4,5-diméthyl-4-hexén-1-one [French] [ACD/IUPAC Name]
138780-09-3 [RN]
3β-Tetrahydropyranyloxy-21-nor-5α-ergost-24-en-20-one
Tetrahydropyranyloxy-21-norergost-24-en-20-one
Thp-ergostenone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 575.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 294.6±13.8 °C
Index of Refraction: 1.527
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.57
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 403852.81
ACD/KOC (pH 5.5): 358514.94
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 403852.81
ACD/KOC (pH 7.4): 358514.94
Polar Surface Area: 36 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 464.6±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) =  8.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-010  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  4.533e-005
       log Kow used: 8.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-007  atm-m3/mole
   Group Method:   1.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.389E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.54  (KowWin est)
  Log Kaw used:  -5.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5390
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6638  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7998  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0297
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3687
 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):  5.51E-006 Pa (4.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.9514 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.462E+005
      Log Koc:  5.737 

 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 = 2.696 (BCF = 496.1)
       log Kow used: 8.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7008  hours   (292 days)
    Half-Life from Model Lake : 7.664E+004  hours   (3193 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00088         0.197        1000       
   Water     0.753           4.32e+003    1000       
   Soil      39.3            8.64e+003    1000       
   Sediment  59.9            3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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