Try beta.chemspider
- 10 of 10 defined stereocentres
(17alpha)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl beta-D-glucopyranosiduronic acid
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19+,20+,21-,22+,24-,25+,26+/m1/s1
DYBBEZHAELJFKW-IWTIIAAJSA-N
CSID:8157834, http://www.chemspider.com/Chemical-Structure.8157834.html (accessed 13:45, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.44 (Adapted Stein & Brown method) Melting Pt (deg C): 284.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-019 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 30.72 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.198E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -18.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5975 Biowin2 (Non-Linear Model) : 0.0400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3587 (weeks-months) Biowin4 (Primary Survey Model) : 3.5633 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4482 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2195 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): 1.59E-014 Pa (1.19E-016 mm Hg) Log Koa (Koawin est ): 20.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+008 Octanol/air (Koa) model: 6.31E+007 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 = 140.9586 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.911 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 303.8 Log Koc: 2.483 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: 2.27 (estimated) Volatilization from Water: Henry LC: 1.77E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.191E+016 hours (2.996E+015 days) Half-Life from Model Lake : 7.844E+017 hours (3.268E+016 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.00232 1.82 1000 Water 18.9 900 1000 Soil 81 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.53e+003 hr
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