ChemSpider 2D Image | Penmesterol | C25H38O2

Penmesterol

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID16735903
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17b)-3-(Cyclopentyloxy)-17-methyl-androsta-3,5-dien-17-ol
(17β)-3-(Cyclopentyloxy)-17-methylandrosta-3,5-dien-17-ol [ACD/IUPAC Name]
(17β)-3-(Cyclopentyloxy)-17-methylandrosta-3,5-dien-17-ol [German] [ACD/IUPAC Name]
(17β)-3-(Cyclopentyloxy)-17-méthylandrosta-3,5-dién-17-ol [French] [ACD/IUPAC Name]
1660
17a-Methyltestosterone 3-Cyclopentyl Enol Ether
17α-Methyltestosterone 3-cyclopentyl enol ether
200-670-6 [EINECS]
3-(Cyclopentyloxy)-17-methyl-androsta-3,5-dien-17β-ol
67-81-2 [RN]
More...

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

RP 12222 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.8±6.0 kJ/mol
Flash Point: 219.6±24.4 °C
Index of Refraction: 1.565
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8759.65
ACD/KOC (pH 5.5): 23100.52
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8759.65
ACD/KOC (pH 7.4): 23100.52
Polar Surface Area: 29 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 338.1±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    MP  (exp database):  150 deg C
    Subcooled liquid VP: 2.09E-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):  0.05813
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.395E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -4.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3280
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7352  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0944
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9720
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 10.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  0.00625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.8328 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.600 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.112488 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.644 Min
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.612E+004
      Log Koc:  4.664 

 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 = 4.180 (BCF = 1.514e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      538.7  hours   (22.44 days)
    Half-Life from Model Lake :       6038  hours   (251.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.000648        0.13         1000       
   Water     1.17            4.32e+003    1000       
   Soil      43.3            8.64e+003    1000       
   Sediment  55.5            3.89e+004    0          
     Persistence Time: 9.62e+003 hr




                    

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