ChemSpider 2D Image | (8xi,9xi,14xi,17xi)-3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-17-yl beta-D-glucopyranosiduronic acid | C26H32O8

(8ξ,9ξ,14ξ,17ξ)-3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-17-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC26H32O8
  • Average mass472.527 Da
  • Monoisotopic mass472.209717 Da
  • ChemSpider ID60442

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(8ξ,9ξ,14ξ,17ξ)-3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-in-17-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ,17ξ)-3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-17-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (8ξ,9ξ,14ξ,17ξ)-3-hydroxy-19-norprégna-1,3,5(10)-trién-20-yn-17-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (8ξ,9ξ,14ξ)-17-ethynyl-3-hydroxyestra-1,3,5(10)-trien-17-yl [ACD/Index Name]
17-Eegp
17α-Ethynylestradiol-17β-D-glucopyranosiduronic acid
75803-39-3 [RN]
β-D-Glucopyranosiduronic acid, (17α)-3-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-17-yl

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 699.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.5±3.0 kJ/mol
Flash Point: 236.5±25.0 °C
Index of Refraction: 1.657
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 326.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-019  (Modified Grain method)
    Subcooled liquid VP: 1.14E-016 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):  13.74
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30697 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Propargyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.788E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -20.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2340
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3187
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5740
 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):  1.52E-014 Pa (1.14E-016 mm Hg)
  Log Koa (Koawin est  ): 24.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+008 
       Octanol/air (Koa) model:  2.76E+011 
   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 = 176.0918 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  74.72
      Log Koc:  1.873 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.556E+019  hours   (1.065E+018 days)
    Half-Life from Model Lake : 2.788E+020  hours   (1.162E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       5.99e-006       1.46         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.617           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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