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Methyl 4-hydroxy-3-iodo-5,6-dimethoxy-2-methylbenzoate
Cc1c(c(c(c(c1I)O)OC)OC)C(=O)OC
InChI=1S/C11H13IO5/c1-5-6(11(14)17-4)9(15-2)10(16-3)8(13)7(5)12/h13H,1-4H3
DDAKTXCYCCRJKJ-UHFFFAOYSA-N
CSID:110841, http://www.chemspider.com/Chemical-Structure.110841.html (accessed 10:18, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.56 (Adapted Stein & Brown method) Melting Pt (deg C): 140.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-007 (Modified Grain method) Subcooled liquid VP: 6.4E-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): 13.54 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-012 atm-m3/mole Group Method: 4.99E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.489E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -9.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4298 Biowin2 (Non-Linear Model) : 0.1264 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3816 (weeks-months) Biowin4 (Primary Survey Model) : 3.5670 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1217 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8342 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): 0.000853 Pa (6.4E-006 mm Hg) Log Koa (Koawin est ): 12.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00352 Octanol/air (Koa) model: 2.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.113 Mackay model : 0.22 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.2374 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.422 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.9 Log Koc: 2.276 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.177E-002 L/mol-sec Kb Half-Life at pH 8: 129.862 days Kb Half-Life at pH 7: 3.555 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.687 (BCF = 48.66) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 4.99E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.202E+006 hours (9.174E+004 days) Half-Life from Model Lake : 2.402E+007 hours (1.001E+006 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.00421 2.84 1000 Water 12.7 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.363 8.1e+003 0 Persistence Time: 1.75e+003 hr
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