Try beta.chemspider
4-O-Carbamoyl-2-deoxy-N-(7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl)-2-[methyl(N-methylglycyl)amino]hexopyranosylamine
CNCC(=O)N(C)C1C(C(C(OC1NC2=NC3C(N2)C(CNC3=O)O)CO)OC(=O)N)O
InChI=1S/C17H29N7O8/c1-19-4-8(27)24(2)11-12(28)13(32-16(18)30)7(5-25)31-15(11)23-17-21-9-6(26)3-20-14(29)10(9)22-17/h6-7,9-13,15,19,25-26,28H,3-5H2,1-2H3,(H2,18,30)(H,20,29)(H2,21,22,23)
UVPMSKRAZBXYRJ-UHFFFAOYSA-N
CSID:170759, http://www.chemspider.com/Chemical-Structure.170759.html (accessed 06:33, Jun 13, 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) = -8.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 810.84 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.46E-026 (Modified Grain method) Subcooled liquid VP: 3.83E-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): 1e+006 log Kow used: -8.08 (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: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-036 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.510E-032 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -8.08 (KowWin est) Log Kaw used: -34.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3113 Biowin2 (Non-Linear Model) : 0.9804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5244 (weeks-months) Biowin4 (Primary Survey Model) : 4.2112 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2921 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1071 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): 5.11E-020 Pa (3.83E-022 mm Hg) Log Koa (Koawin est ): 25.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87E+013 Octanol/air (Koa) model: 2.12E+013 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 = 486.1636 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.841 Min 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]: Total Kb for pH > 8 at 25 deg C : 6.602E-005 L/mol-sec Kb Half-Life at pH 8: 332.653 years Kb Half-Life at pH 7: 3326.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -8.08 (estimated) Volatilization from Water: Henry LC: 2.35E-036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.34E+032 hours (2.225E+031 days) Half-Life from Model Lake : 5.826E+033 hours (2.427E+032 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 2.44e-013 0.528 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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