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[4-(Methoxycarbonyl)-5-methyl-2-furyl]methyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
Cc1c(cc(o1)COC(=O)C2COc3ccccc3O2)C(=O)OC
InChI=1S/C17H16O7/c1-10-12(16(18)20-2)7-11(23-10)8-22-17(19)15-9-21-13-5-3-4-6-14(13)24-15/h3-7,15H,8-9H2,1-2H3
LSCKYIWWTMCLSB-UHFFFAOYSA-N
CSID:11027101, http://www.chemspider.com/Chemical-Structure.11027101.html (accessed 18:51, Apr 26, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.80 (Adapted Stein & Brown method) Melting Pt (deg C): 134.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-007 (Modified Grain method) Subcooled liquid VP: 8.41E-006 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): 23.03 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.253E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -8.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2562 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5541 (weeks-months) Biowin4 (Primary Survey Model) : 3.9119 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8609 Biowin6 (MITI Non-Linear Model): 0.7989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5194 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): 0.00112 Pa (8.41E-006 mm Hg) Log Koa (Koawin est ): 11.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00268 Octanol/air (Koa) model: 0.0698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0881 Mackay model : 0.176 Octanol/air (Koa) model: 0.848 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.2550 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 752.6 Log Koc: 2.877 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.467E+000 L/mol-sec Kb Half-Life at pH 8: 3.252 days Kb Half-Life at pH 7: 32.520 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.587 (BCF = 38.59) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 8.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.331E+007 hours (5.545E+005 days) Half-Life from Model Lake : 1.452E+008 hours (6.049E+006 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.000683 4.33 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.277 8.1e+003 0 Persistence Time: 1.77e+003 hr
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