Try beta.chemspider
- 5 of 5 defined stereocentres
2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl beta-D-galactopyranoside
C1=CC(=O)N(C1=O)CCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI=1S/C12H17NO8/c14-5-6-9(17)10(18)11(19)12(21-6)20-4-3-13-7(15)1-2-8(13)16/h1-2,6,9-12,14,17-19H,3-5H2/t6-,9+,10+,11-,12-/m1/s1
PVTSDNHOTIYYIU-LTVFLDSHSA-N
CSID:169882, http://www.chemspider.com/Chemical-Structure.169882.html (accessed 19:13, May 21, 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) = -2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.86 (Adapted Stein & Brown method) Melting Pt (deg C): 248.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-016 (Modified Grain method) Subcooled liquid VP: 5.29E-014 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: -2.76 (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: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.861E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.76 (KowWin est) Log Kaw used: -18.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5434 Biowin2 (Non-Linear Model) : 0.0245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1515 (weeks ) Biowin4 (Primary Survey Model) : 3.9085 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6803 Biowin6 (MITI Non-Linear Model): 0.1507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9808 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): 7.05E-012 Pa (5.29E-014 mm Hg) Log Koa (Koawin est ): 16.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+005 Octanol/air (Koa) model: 2.67E+003 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 = 99.7025 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.287 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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: -2.76 (estimated) Volatilization from Water: Henry LC: 3.91E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.608E+017 hours (1.087E+016 days) Half-Life from Model Lake : 2.845E+018 hours (1.185E+017 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 2.59e-006 2.53 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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