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2-[(2-{[(Benzyloxy)carbonyl]amino}propanoyl)amino]-2-deoxyhexopyranose
CC(C(=O)NC1C(C(C(OC1O)CO)O)O)NC(=O)OCc2ccccc2
InChI=1S/C17H24N2O8/c1-9(18-17(25)26-8-10-5-3-2-4-6-10)15(23)19-12-14(22)13(21)11(7-20)27-16(12)24/h2-6,9,11-14,16,20-22,24H,7-8H2,1H3,(H,18,25)(H,19,23)
FCWBBPMGQLUJSG-UHFFFAOYSA-N
CSID:283582, http://www.chemspider.com/Chemical-Structure.283582.html (accessed 15:49, Jun 16, 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) = -1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.26 (Adapted Stein & Brown method) Melting Pt (deg C): 268.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-018 (Modified Grain method) Subcooled liquid VP: 1.77E-015 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): 1352 log Kow used: -1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.392E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.01 (KowWin est) Log Kaw used: -19.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2699 Biowin2 (Non-Linear Model) : 0.9836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9020 (weeks ) Biowin4 (Primary Survey Model) : 4.2052 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3445 Biowin6 (MITI Non-Linear Model): 0.0400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2535 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): 2.36E-013 Pa (1.77E-015 mm Hg) Log Koa (Koawin est ): 18.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+007 Octanol/air (Koa) model: 1.66E+006 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 = 134.9799 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.951 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 : 11.41 Log Koc: 1.057 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: -1.01 (estimated) Volatilization from Water: Henry LC: 3.54E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.243E+018 hours (1.351E+017 days) Half-Life from Model Lake : 3.537E+019 hours (1.474E+018 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 7.83e-006 1.9 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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