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- 5 of 5 defined stereocentres
N-Benzyl-3-(alpha-D-galactopyranosyloxy)benzamide
c1ccc(cc1)CNC(=O)c2cccc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
InChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1
FSMWGHKWKYCPKE-QTVCLEQKSA-N
CSID:393182, http://www.chemspider.com/Chemical-Structure.393182.html (accessed 18:07, 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.78 (Adapted Stein & Brown method) Melting Pt (deg C): 278.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-019 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 1553 log Kow used: 0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.982e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.848E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -20.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3199 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8795 (weeks ) Biowin4 (Primary Survey Model) : 4.0814 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6514 Biowin6 (MITI Non-Linear Model): 0.1348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2952 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): 4.68E-014 Pa (3.51E-016 mm Hg) Log Koa (Koawin est ): 20.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.41E+007 Octanol/air (Koa) model: 1.88E+008 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 = 85.2743 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.505 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 : 33.59 Log Koc: 1.526 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: 0.42 (estimated) Volatilization from Water: Henry LC: 8.38E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.379E+019 hours (5.745E+017 days) Half-Life from Model Lake : 1.504E+020 hours (6.267E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.75e-006 3.01 1000 Water 37.7 360 1000 Soil 62.3 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 588 hr
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