Try beta.chemspider
- 5 of 5 defined stereocentres
Benzyl {6-[(2-acetamido-2-deoxy-beta-D-glucopyranosyl)oxy]hexyl}carbamate
O=C(N[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OCCCCCCNC(=O)OCc1ccccc1)CO)C
InChI=1S/C22H34N2O8/c1-15(26)24-18-20(28)19(27)17(13-25)32-21(18)30-12-8-3-2-7-11-23-22(29)31-14-16-9-5-4-6-10-16/h4-6,9-10,17-21,25,27-28H,2-3,7-8,11-14H2,1H3,(H,23,29)(H,24,26)/t17-,18-,19-,20-,21-/m1/s1
VAHQPRXFXFSDQJ-PFAUGDHASA-N
CSID:8846760, http://www.chemspider.com/Chemical-Structure.8846760.html (accessed 11:30, Apr 27, 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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.62 (Adapted Stein & Brown method) Melting Pt (deg C): 286.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-019 (Modified Grain method) Subcooled liquid VP: 9.24E-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): 53.51 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6098e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.308E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -20.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.562 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7304 Biowin2 (Non-Linear Model) : 0.1898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5784 (weeks-months) Biowin4 (Primary Survey Model) : 3.9648 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3234 Biowin6 (MITI Non-Linear Model): 0.0256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1853 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): 1.23E-014 Pa (9.24E-017 mm Hg) Log Koa (Koawin est ): 20.562 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+008 Octanol/air (Koa) model: 8.95E+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 = 105.1711 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.220 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 : 14.78 Log Koc: 1.170 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.12 (estimated) Volatilization from Water: Henry LC: 8.85E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.41E+019 hours (5.877E+017 days) Half-Life from Model Lake : 1.539E+020 hours (6.411E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 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 2.46e-005 2.44 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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