Try beta.chemspider
- 5 of 5 defined stereocentres
4,4'-Diacetamido-3-biphenylyl beta-D-glucopyranosiduronic acid
CC(=O)Nc1ccc(cc1)c2ccc(c(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)NC(=O)C
InChI=1S/C22H24N2O9/c1-10(25)23-14-6-3-12(4-7-14)13-5-8-15(24-11(2)26)16(9-13)32-22-19(29)17(27)18(28)20(33-22)21(30)31/h3-9,17-20,22,27-29H,1-2H3,(H,23,25)(H,24,26)(H,30,31)/t17-,18-,19+,20-,22+/m0/s1
MPJJSEHOPYUSQR-SXFAUFNYSA-N
CSID:132323, http://www.chemspider.com/Chemical-Structure.132323.html (accessed 07:03, Apr 23, 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) = -0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 801.68 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-025 (Modified Grain method) Subcooled liquid VP: 8.12E-022 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): 382.6 log Kow used: -0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6024e+005 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 : 1.99E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.502E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.92 (KowWin est) Log Kaw used: -26.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2821 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8510 (weeks ) Biowin4 (Primary Survey Model) : 4.4356 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5774 Biowin6 (MITI Non-Linear Model): 0.0323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4237 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.08E-019 Pa (8.12E-022 mm Hg) Log Koa (Koawin est ): 25.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.77E+013 Octanol/air (Koa) model: 3.63E+012 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 = 80.0250 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.604 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: -0.92 (estimated) Volatilization from Water: Henry LC: 1.99E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.313E+024 hours (2.63E+023 days) Half-Life from Model Lake : 6.887E+025 hours (2.87E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.64e-005 3.21 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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