Try beta.chemspider
2-Chloro-5-(trifluoromethyl)benzoic acid
c1cc(c(cc1C(F)(F)F)C(=O)O)Cl
InChI=1S/C8H4ClF3O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
WLXRKCGYQAKHSJ-UHFFFAOYSA-N
CSID:599663, http://www.chemspider.com/Chemical-Structure.599663.html (accessed 01:04, Jul 8, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.24 (Adapted Stein & Brown method) Melting Pt (deg C): 76.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00172 (Modified Grain method) Subcooled liquid VP: 0.00525 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): 67.83 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.068 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 : 6.98E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.493E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -4.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1147 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0712 (months ) Biowin4 (Primary Survey Model) : 3.0918 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5040 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4131 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): 0.7 Pa (0.00525 mm Hg) Log Koa (Koawin est ): 7.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E-006 Octanol/air (Koa) model: 1.19E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000155 Mackay model : 0.000343 Octanol/air (Koa) model: 0.00095 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6221 E-12 cm3/molecule-sec Half-Life = 17.194 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000249 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 171 Log Koc: 2.233 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: 3.14 (estimated) Volatilization from Water: Henry LC: 6.98E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1259 hours (52.44 days) Half-Life from Model Lake : 1.386E+004 hours (577.3 days) Removal In Wastewater Treatment: Total removal: 7.11 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.16 413 1000 Water 13.9 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.486 1.3e+004 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight