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
C24H34O5

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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