Try beta.chemspider
- 7 of 7 defined stereocentres
(6R,7R,8S)-7,8-Dihydroxy-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-xylopyranoside
c1cn2c(n1)[C@@H]([C@H]([C@@H](C2)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O
InChI=1S/C12H18N2O7/c15-5-4-20-12(10(19)7(5)16)21-6-3-14-2-1-13-11(14)9(18)8(6)17/h1-2,5-10,12,15-19H,3-4H2/t5-,6-,7+,8+,9-,10-,12+/m1/s1
XFBMCAGSUXSLGT-OQQKKJOASA-N
CSID:4451534, http://www.chemspider.com/Chemical-Structure.4451534.html (accessed 14:57, Jun 16, 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) = -3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.48 (Adapted Stein & Brown method) Melting Pt (deg C): 233.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-015 (Modified Grain method) Subcooled liquid VP: 6.47E-013 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: -3.53 (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: Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.464E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.53 (KowWin est) Log Kaw used: -16.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7026 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3137 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0394 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7423 Biowin6 (MITI Non-Linear Model): 0.2323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8243 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): 8.63E-011 Pa (6.47E-013 mm Hg) Log Koa (Koawin est ): 13.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E+004 Octanol/air (Koa) model: 4.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.3446 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 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: -3.53 (estimated) Volatilization from Water: Henry LC: 4.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.539E+015 hours (1.058E+014 days) Half-Life from Model Lake : 2.769E+016 hours (1.154E+015 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 3e-005 1.51 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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