ChemSpider 2D Image | Pentagestrone | C26H38O3

Pentagestrone

  • Molecular FormulaC26H38O3
  • Average mass398.578 Da
  • Monoisotopic mass398.282104 Da
  • ChemSpider ID2310139
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

1672
17a-Hydroxyprogesterone 3-Cyclopentyl Enol Ether
3-(Cyclopentyloxy)-17-hydroxypregna-3,5-dien-20-on [German] [ACD/IUPAC Name]
3-(Cyclopentyloxy)-17-hydroxypregna-3,5-dien-20-one [ACD/IUPAC Name]
3-(Cyclopentyloxy)-17-hydroxyprégna-3,5-dién-20-one [French] [ACD/IUPAC Name]
7001-56-1 [RN]
L34YL185WL
pentagestrona [Spanish] [INN]
pentagestrone [French] [INN]
Pentagestrone [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 182.9±23.6 °C
Index of Refraction: 1.568
Molar Refractivity: 114.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3055.89
ACD/KOC (pH 5.5): 10870.66
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3055.88
ACD/KOC (pH 7.4): 10870.63
Polar Surface Area: 47 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 351.1±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.1378
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4022 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 :   4.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -3.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3345
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6508  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1288
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3639
 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):  2.63E-007 Pa (1.97E-009 mm Hg)
  Log Koa (Koawin est  ): 9.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  0.000664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.4915 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.619 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.112503 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8275
      Log Koc:  3.918 

 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 = 3.687 (BCF = 4862)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      260.1  hours   (10.84 days)
    Half-Life from Model Lake :       3005  hours   (125.2 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.57  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000816        0.13         1000       
   Water     2.21            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  44              3.89e+004    0          
     Persistence Time: 7.75e+003 hr




                    

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