- 9 of 10 defined stereocentres
N-Carbamoyl-4-O-beta-D-galactopyranosyl-D-glucopyranosylamine
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)NC(=O)N)CO)O)O)O)O
InChI=1S/C13H24N2O11/c14-13(23)15-11-8(21)7(20)10(4(2-17)24-11)26-12-9(22)6(19)5(18)3(1-16)25-12/h3-12,16-22H,1-2H2,(H3,14,15,23)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1
KYDLAYNPAKYQJH-QKKXKWKRSA-N
CSID:168009, http://www.chemspider.com/Chemical-Structure.168009.html (accessed 10:24, Apr 19, 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) = -4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.42 (Adapted Stein & Brown method) Melting Pt (deg C): 288.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-020 (Modified Grain method) Subcooled liquid VP: 5.83E-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): 1e+006 log Kow used: -4.98 (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: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.464E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.98 (KowWin est) Log Kaw used: -24.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6336 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4436 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1702 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9244 Biowin6 (MITI Non-Linear Model): 0.0913 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4402 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): 7.77E-015 Pa (5.83E-017 mm Hg) Log Koa (Koawin est ): 19.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.86E+008 Octanol/air (Koa) model: 2.37E+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 = 184.5080 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.696 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: -4.98 (estimated) Volatilization from Water: Henry LC: 2.65E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.331E+023 hours (1.805E+022 days) Half-Life from Model Lake : 4.725E+024 hours (1.969E+023 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 3.01e-009 1.39 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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