Try beta.chemspider
- 9 of 9 defined stereocentres
2-Methoxy-17-oxoestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid
C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CCC2=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)OC
InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1
NZTHZDNDYACBSX-FJNWEKAQSA-N
CSID:391376, http://www.chemspider.com/Chemical-Structure.391376.html (accessed 23:54, Apr 25, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.75 (Adapted Stein & Brown method) Melting Pt (deg C): 286.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-019 (Modified Grain method) Subcooled liquid VP: 8.45E-017 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): 262.3 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4254.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.534E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -20.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9183 Biowin2 (Non-Linear Model) : 0.5705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months) Biowin4 (Primary Survey Model) : 3.7659 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6739 Biowin6 (MITI Non-Linear Model): 0.0679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0833 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): 1.13E-014 Pa (8.45E-017 mm Hg) Log Koa (Koawin est ): 21.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+008 Octanol/air (Koa) model: 1.69E+009 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 = 134.1344 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.957 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 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: 1.15 (estimated) Volatilization from Water: Henry LC: 5E-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 : 2.789E+020 hours (1.162E+019 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.38e-005 1.91 1000 Water 38.8 900 1000 Soil 61.2 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.08e+003 hr
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