ChemSpider 2D Image | (17β)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol | C20H28O2

(17β)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID59805
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-13-Ethyl-3-methoxygona-1,3,5(10)-trien-17-ol
(8R,9S,13S,14S,17S)-13-Ethyl-3-methoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol [ACD/IUPAC Name]
(8R,9S,13S,14S,17S)-13-Ethyl-3-methoxy-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol [German] [ACD/IUPAC Name]
(8R,9S,13S,14S,17S)-13-Éthyl-3-méthoxy-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrén-17-ol [French] [ACD/IUPAC Name]
3625-82-9 [RN]
609-222-8 [EINECS]
Gona-1,3,5(10)-trien-17-ol, 13-ethyl-3-methoxy-, (17β)-
L E5 B666TTT&J E2 FQ OO1 &&;17-β estra Form [WLN]
(8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
18-ME-3-ME
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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: 441.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 192.0±23.0 °C
    Index of Refraction: 1.558
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1234.08
    ACD/KOC (pH 5.5): 5680.45
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1234.08
    ACD/KOC (pH 7.4): 5680.45
    Polar Surface Area: 29 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 275.8±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) =  5.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  395.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  147.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.38E-008  (Modified Grain method)
        Subcooled liquid VP: 2.44E-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):  2.141
           log Kow used: 5.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.26551 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.75E-008  atm-m3/mole
       Group Method:   1.31E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.548E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.00  (KowWin est)
      Log Kaw used:  -5.949  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.949
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8206
       Biowin2 (Non-Linear Model)     :   0.8234
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2753  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3303  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3877
       Biowin6 (MITI Non-Linear Model):   0.1596
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2917
     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):  3.25E-005 Pa (2.44E-007 mm Hg)
      Log Koa (Koawin est  ): 10.949
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0922 
           Octanol/air (Koa) model:  0.0218 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.769 
           Mackay model           :  0.881 
           Octanol/air (Koa) model:  0.636 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.2137 E-12 cm3/molecule-sec
          Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.439 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.4E+004
          Log Koc:  4.146 
    
     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 = 3.146 (BCF = 1400)
           log Kow used: 5.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.31E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 7.747E+004  hours   (3228 days)
        Half-Life from Model Lake : 8.453E+005  hours   (3.522E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.70  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.02  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       0.0675          2.88         1000       
       Water     10.7            900          1000       
       Soil      64.7            1.8e+003     1000       
       Sediment  24.5            8.1e+003     0          
         Persistence Time: 1.58e+003 hr
    
    
    
    
                        

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