ChemSpider 2D Image | (5R,10S,13S,17S)-10-Methoxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,10,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol | C24H34O5

(5R,10S,13S,17S)-10-Methoxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,10,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol

  • Molecular FormulaC24H34O5
  • Average mass402.524 Da
  • Monoisotopic mass402.240631 Da
  • ChemSpider ID17460787
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

(5R,10S,13S,17S)-10-Methoxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,10,12,13,14,15,16,17-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane]-5,17(4H)-diol, 1,2,6,7,8,10,12,13,14,15,16,17-dodecahydro-10-methoxy-13-methyl-17-(1-propyn-1-yl)-, (5R,10S,13S,17S)- [ACD/Index Name]
(5R,10S,13S,17S)-10-METHOXY-13-METHYL-17-PROP-1-YNYLSPIRO[1,2,4,6,7,8,12,14,15,16-DECAHYDROCYCLOPENTA[A]PHENANTHRENE-3,2'-1,3-DIOXOLANE]-5,17-DIOL

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 559.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±6.0 kJ/mol
    Flash Point: 292.2±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 109.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.76
    ACD/KOC (pH 5.5): 1126.65
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.76
    ACD/KOC (pH 7.4): 1126.65
    Polar Surface Area: 68 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 321.0±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) =  3.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  478.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.73E-012  (Modified Grain method)
        Subcooled liquid VP: 2.82E-010 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):  2.822
           log Kow used: 3.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  141.06 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
           Propargyl Alc-hindered
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.47E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.001E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.54  (KowWin est)
      Log Kaw used:  -10.996  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.536
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.4058
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.2230  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.4706  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0867
       Biowin6 (MITI Non-Linear Model):   0.0053
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.0403
     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):  3.76E-008 Pa (2.82E-010 mm Hg)
      Log Koa (Koawin est  ): 14.536
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  79.8 
           Octanol/air (Koa) model:  84.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 160.6180 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.799 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.718 Hrs
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  13.02
          Log Koc:  1.115 
    
     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 = 2.023 (BCF = 105.4)
           log Kow used: 3.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.756E+009  hours   (1.982E+008 days)
        Half-Life from Model Lake : 5.188E+010  hours   (2.162E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.97  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.78  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       0.00161         1.12         1000       
       Water     5.07            4.32e+003    1000       
       Soil      94.3            8.64e+003    1000       
       Sediment  0.616           3.89e+004    0          
         Persistence Time: 6.91e+003 hr
    
    
    
    
                        

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