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3-Amino-6-methoxy-2,5-bis(methoxymethoxy)benzyl 5-chloro-2,4-dihydroxybenzoate
COCOc1cc(c(c(c1OC)COC(=O)c2cc(c(cc2O)O)Cl)OCOC)N
InChI=1S/C19H22ClNO9/c1-25-8-29-16-5-13(21)17(30-9-26-2)11(18(16)27-3)7-28-19(24)10-4-12(20)15(23)6-14(10)22/h4-6,22-23H,7-9,21H2,1-3H3
IKGLBKIGDONSQB-UHFFFAOYSA-N
CSID:17247520, http://www.chemspider.com/Chemical-Structure.17247520.html (accessed 03:08, Jul 3, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.24 (Adapted Stein & Brown method) Melting Pt (deg C): 244.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-014 (Modified Grain method) Subcooled liquid VP: 5.11E-012 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): 27.19 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-022 atm-m3/mole Group Method: 1.09E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.532E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -19.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2269 Biowin2 (Non-Linear Model) : 0.1925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9381 (months ) Biowin4 (Primary Survey Model) : 3.4539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3700 Biowin6 (MITI Non-Linear Model): 0.0322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0285 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): 6.81E-010 Pa (5.11E-012 mm Hg) Log Koa (Koawin est ): 22.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.4E+003 Octanol/air (Koa) model: 1.22E+010 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 = 211.1001 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 Hrs 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 : 220.4 Log Koc: 2.343 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.205E-001 L/mol-sec Kb Half-Life at pH 8: 66.586 days Kb Half-Life at pH 7: 1.823 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.426 (BCF = 26.66) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 2.84E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.343E+018 hours (1.81E+017 days) Half-Life from Model Lake : 4.738E+019 hours (1.974E+018 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 4.32e-010 1.22 1000 Water 12.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 2.56e+003 hr
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