Try beta.chemspider
- 5 of 5 defined stereocentres
4,6-Dimethyl-2-oxo-1-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-1,2-dihydro-3-pyridinecarbonitrile
N#CC=1C(=O)N(\C(=C/C=1C)C)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C
InChI=1S/C22H26N2O10/c1-10-7-11(2)24(21(29)16(10)8-23)22-20(33-15(6)28)19(32-14(5)27)18(31-13(4)26)17(34-22)9-30-12(3)25/h7,17-20,22H,9H2,1-6H3/t17-,18-,19+,20-,22-/m1/s1
AAXXUPVJDXDOQK-OUUKCGNVSA-N
CSID:9114970, http://www.chemspider.com/Chemical-Structure.9114970.html (accessed 19:12, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.68 (Adapted Stein & Brown method) Melting Pt (deg C): 249.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.64E-013 (Modified Grain method) Subcooled liquid VP: 2.65E-010 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): 19.33 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9447e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.140E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -20.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3863 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5574 (weeks-months) Biowin4 (Primary Survey Model) : 4.2038 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9837 Biowin6 (MITI Non-Linear Model): 0.3630 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3707 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): 3.53E-008 Pa (2.65E-010 mm Hg) Log Koa (Koawin est ): 21.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84.9 Octanol/air (Koa) model: 1.67E+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 = 118.5254 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.711125 E-17 cm3/molecule-sec Half-Life = 0.670 Days (at 7E11 mol/cm3) Half-Life = 16.074 Hrs 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 : 2484 Log Koc: 3.395 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.357E-001 L/mol-sec Kb Half-Life at pH 8: 14.975 days Kb Half-Life at pH 7: 149.753 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.600 (BCF = 3.978) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 1.76E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.277E+018 hours (3.032E+017 days) Half-Life from Model Lake : 7.938E+019 hours (3.308E+018 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 1.07e-011 1.91 1000 Water 29.1 900 1000 Soil 70.8 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.27e+003 hr
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