Try beta.chemspider
5-(2,6-Dichlorophenyl)-2-methyl-3-furoic acid
Cc1c(cc(o1)c2c(cccc2Cl)Cl)C(=O)O
InChI=1S/C12H8Cl2O3/c1-6-7(12(15)16)5-10(17-6)11-8(13)3-2-4-9(11)14/h2-5H,1H3,(H,15,16)
ACUAAFPVYSQBCS-UHFFFAOYSA-N
CSID:18476471, http://www.chemspider.com/Chemical-Structure.18476471.html (accessed 03:06, Apr 29, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.01 (Adapted Stein & Brown method) Melting Pt (deg C): 154.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-007 (Modified Grain method) Subcooled liquid VP: 1.04E-005 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): 1.313 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.328E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -6.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4852 Biowin2 (Non-Linear Model) : 0.1333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1999 (months ) Biowin4 (Primary Survey Model) : 3.0651 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3693 Biowin6 (MITI Non-Linear Model): 0.0754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4564 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): 0.00139 Pa (1.04E-005 mm Hg) Log Koa (Koawin est ): 11.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00216 Octanol/air (Koa) model: 0.0826 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0725 Mackay model : 0.148 Octanol/air (Koa) model: 0.869 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6921 E-12 cm3/molecule-sec Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1341 Log Koc: 3.128 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: 4.84 (estimated) Volatilization from Water: Henry LC: 5.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.917E+005 hours (7986 days) Half-Life from Model Lake : 2.091E+006 hours (8.712E+004 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.0209 18.7 1000 Water 6.93 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 3.21e+003 hr
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