Try beta.chemspider
Decyl 4-O-hexopyranosyl-1-thiohexopyranoside
CCCCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
InChI=1S/C22H42O10S/c1-2-3-4-5-6-7-8-9-10-33-22-19(29)17(27)20(14(12-24)31-22)32-21-18(28)16(26)15(25)13(11-23)30-21/h13-29H,2-12H2,1H3
YZNNXXWNKQOETJ-UHFFFAOYSA-N
CSID:4224688, http://www.chemspider.com/Chemical-Structure.4224688.html (accessed 17:34, May 23, 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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.26 (Adapted Stein & Brown method) Melting Pt (deg C): 306.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-021 (Modified Grain method) Subcooled liquid VP: 2.83E-018 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): 692.6 log Kow used: 0.03 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.885E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -19.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6876 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4894 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2743 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0295 Biowin6 (MITI Non-Linear Model): 0.1529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2768 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): 3.77E-016 Pa (2.83E-018 mm Hg) Log Koa (Koawin est ): 19.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E+009 Octanol/air (Koa) model: 3.85E+006 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 = 258.2329 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.822 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 165.6 Log Koc: 2.219 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: 0.03 (estimated) Volatilization from Water: Henry LC: 1.67E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.829E+017 hours (3.262E+016 days) Half-Life from Model Lake : 8.54E+018 hours (3.558E+017 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 0.0352 0.994 1000 Water 35.6 208 1000 Soil 64.3 416 1000 Sediment 0.0622 1.87e+003 0 Persistence Time: 349 hr
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