Try beta.chemspider
- 6 of 6 defined stereocentres
1-(beta-D-Glucopyranosyluronosyl)-3-[(2S)-1-methyl-5-oxo-2-pyrrolidinyl]pyridinium
CN1[C@@H](CCC1=O)c2ccc[n+](c2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11-,12-,13+,14-,15+/m0/s1
XWZCZWKUGIQPJD-LKUTUIMVSA-N
CSID:155410, http://www.chemspider.com/Chemical-Structure.155410.html (accessed 07:26, Apr 25, 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) = -0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.53 (Adapted Stein & Brown method) Melting Pt (deg C): 254.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-017 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 949.2 log Kow used: -0.60 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.782E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.60 (KowWin est) Log Kaw used: -22.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9910 Biowin2 (Non-Linear Model) : 0.7772 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1999 (weeks ) Biowin4 (Primary Survey Model) : 4.3075 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5788 Biowin6 (MITI Non-Linear Model): 0.1033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1250 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): 2.43E-012 Pa (1.82E-014 mm Hg) Log Koa (Koawin est ): 22.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+006 Octanol/air (Koa) model: 5.42E+009 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 = 83.3461 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.540 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: -0.60 (estimated) Volatilization from Water: Henry LC: 2.78E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.959E+021 hours (1.65E+020 days) Half-Life from Model Lake : 4.319E+022 hours (1.799E+021 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 5.52e-010 3.08 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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