Try beta.chemspider
3-Chloro-2,5,6-trimethylbenzoic acid
Cc1cc(c(c(c1C)C(=O)O)C)Cl
InChI=1S/C10H11ClO2/c1-5-4-8(11)7(3)9(6(5)2)10(12)13/h4H,1-3H3,(H,12,13)
JRLXGVKKZQHJAX-UHFFFAOYSA-N
CSID:27013, http://www.chemspider.com/Chemical-Structure.27013.html (accessed 08:35, Apr 25, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.67 (Adapted Stein & Brown method) Melting Pt (deg C): 104.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000109 (Modified Grain method) Subcooled liquid VP: 0.000647 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): 108.1 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.309 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 : 1.08E-007 atm-m3/mole Group Method: 4.77E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.636E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -5.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8114 Biowin2 (Non-Linear Model) : 0.9110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4169 (weeks-months) Biowin4 (Primary Survey Model) : 3.1980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6369 Biowin6 (MITI Non-Linear Model): 0.5146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5114 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): 0.0863 Pa (0.000647 mm Hg) Log Koa (Koawin est ): 8.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48E-005 Octanol/air (Koa) model: 6.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00125 Mackay model : 0.00277 Octanol/air (Koa) model: 0.00508 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.3960 E-12 cm3/molecule-sec Half-Life = 4.464 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 53.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.3 Log Koc: 2.035 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: 3.06 (estimated) Volatilization from Water: Henry LC: 4.77E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.73E+004 hours (720.9 days) Half-Life from Model Lake : 1.889E+005 hours (7869 days) Removal In Wastewater Treatment: Total removal: 6.24 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.296 107 1000 Water 13.7 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.356 8.1e+003 0 Persistence Time: 1.61e+003 hr
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