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- 4 of 5 defined stereocentres
Butyl 6-O-acryloyl-D-glucopyranoside
O=C(OC[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O)\C=C
InChI=1S/C13H22O7/c1-3-5-6-18-13-12(17)11(16)10(15)8(20-13)7-19-9(14)4-2/h4,8,10-13,15-17H,2-3,5-7H2,1H3/t8-,10-,11+,12-,13?/m1/s1
JLTIBZCZNUQKHI-ZVYNNIFQSA-N
CSID:9077605, http://www.chemspider.com/Chemical-Structure.9077605.html (accessed 04:17, Jul 4, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.11 (Adapted Stein & Brown method) Melting Pt (deg C): 153.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-010 (Modified Grain method) Subcooled liquid VP: 1.01E-008 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): 1723 log Kow used: 1.06 (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: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-015 atm-m3/mole Group Method: 7.73E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.100E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -13.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.352 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6734 Biowin2 (Non-Linear Model) : 0.7865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4587 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2958 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9574 Biowin6 (MITI Non-Linear Model): 0.6375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5751 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 14.352 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 55.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.2628 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.579 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): 0.991 (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]: Total Kb for pH > 8 at 25 deg C : 5.315E-002 L/mol-sec Kb Half-Life at pH 8: 150.932 days Kb Half-Life at pH 7: 4.132 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.120 (BCF = 1.317) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.981E+011 hours (3.325E+010 days) Half-Life from Model Lake : 8.706E+012 hours (3.628E+011 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.18e-006 3.1 1000 Water 30.7 208 1000 Soil 69.2 416 1000 Sediment 0.0586 1.87e+003 0 Persistence Time: 403 hr
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