1-[5-(Benzyloxy)-3,4-dimethoxytetrahydro-2-furanyl]-1,2,3-propanetriol
COC1C(C(OC1C(C(CO)O)O)OCc2ccccc2)OC
InChI=1S/C16H24O7/c1-20-14-13(12(19)11(18)8-17)23-16(15(14)21-2)22-9-10-6-4-3-5-7-10/h3-7,11-19H,8-9H2,1-2H3
GXAOQVIQRLPMPO-UHFFFAOYSA-N
CSID:3841191, http://www.chemspider.com/Chemical-Structure.3841191.html (accessed 12:45, Apr 18, 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) = -0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.32 (Adapted Stein & Brown method) Melting Pt (deg C): 175.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-011 (Modified Grain method) Subcooled liquid VP: 5.16E-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): 1.143e+004 log Kow used: -0.16 (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 : 6.26E-018 atm-m3/mole Group Method: 1.47E-026 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.330E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.16 (KowWin est) Log Kaw used: -15.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1939 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9408 (weeks ) Biowin4 (Primary Survey Model) : 3.7283 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2086 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3680 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): 6.88E-008 Pa (5.16E-010 mm Hg) Log Koa (Koawin est ): 15.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.6 Octanol/air (Koa) model: 664 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.1522 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.664 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: -0.16 (estimated) Volatilization from Water: Henry LC: 6.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.695E+014 hours (7.062E+012 days) Half-Life from Model Lake : 1.849E+015 hours (7.704E+013 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 3.04e-007 3.33 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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