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6-Chloro-8-(2-methyl-2-propanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
FC(F)(F)C2Oc1c(cc(Cl)cc1\C=C2\C(=O)O)C(C)(C)C
InChI=1S/C15H14ClF3O3/c1-14(2,3)10-6-8(16)4-7-5-9(13(20)21)12(15(17,18)19)22-11(7)10/h4-6,12H,1-3H3,(H,20,21)
NKYBKBSSTRAIKI-UHFFFAOYSA-N
CSID:8121238, http://www.chemspider.com/Chemical-Structure.8121238.html (accessed 02:27, Apr 30, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.23 (Adapted Stein & Brown method) Melting Pt (deg C): 132.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-006 (Modified Grain method) Subcooled liquid VP: 6.05E-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): 1.361 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.662E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -6.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0945 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8320 (months ) Biowin4 (Primary Survey Model) : 3.2329 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2520 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0007 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): 0.00807 Pa (6.05E-005 mm Hg) Log Koa (Koawin est ): 11.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000372 Octanol/air (Koa) model: 0.0433 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0133 Mackay model : 0.0289 Octanol/air (Koa) model: 0.776 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7148 E-12 cm3/molecule-sec Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2605 Log Koc: 3.416 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: 4.85 (estimated) Volatilization from Water: Henry LC: 9.83E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091E+005 hours (4547 days) Half-Life from Model Lake : 1.191E+006 hours (4.961E+004 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.0313 6.7 1000 Water 7.42 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 2.93e+003 hr
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