ChemSpider 2D Image | (3alpha,5alpha)-3-Hydroxyestran-17-one | C18H28O2

(3α,5α)-3-Hydroxyestran-17-one

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID7827676
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3α,5α)-3-Hydroxyestran-17-on [German] [ACD/IUPAC Name]
(3α,5α)-3-Hydroxyestran-17-one [ACD/IUPAC Name]
(3α,5α)-3-Hydroxyestran-17-one [French] [ACD/IUPAC Name]
1225-01-0 [RN]
5α-Estran-17-one, 3α-hydroxy-
Estran-17-one, 3-hydroxy-, (3α,5α)-
Estran-17-one, 3-hydroxy-, (3α,5α)- [ACD/Index Name]
(3R,5S,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
19-norandrosterone
19-Noreoiandrosterone
More...

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

CHEBI:36412 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 412.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±6.0 kJ/mol
Flash Point: 176.3±21.3 °C
Index of Refraction: 1.536
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.91
ACD/KOC (pH 5.5): 1620.26
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.91
ACD/KOC (pH 7.4): 1620.26
Polar Surface Area: 37 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 252.9±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.81E-007 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):  319.3
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  738.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.094E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -6.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5976
   Biowin2 (Non-Linear Model)     :   0.1219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4889
   Biowin6 (MITI Non-Linear Model):   0.1363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6803
 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):  9.08E-005 Pa (6.81E-007 mm Hg)
  Log Koa (Koawin est  ): 9.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.000509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.544 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0867 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  906.3
      Log Koc:  2.957 

 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 = 1.312 (BCF = 20.49)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.028E+005  hours   (8450 days)
    Half-Life from Model Lake : 2.212E+006  hours   (9.219E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.063           5.23         1000       
   Water     16.9            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.17            8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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