Try beta.chemspider
N-[2,5-Bis(trifluoromethyl)phenyl]-5-bromo-2-hydroxybenzamide
c1cc(c(cc1C(F)(F)F)NC(=O)c2cc(ccc2O)Br)C(F)(F)F
InChI=1S/C15H8BrF6NO2/c16-8-2-4-12(24)9(6-8)13(25)23-11-5-7(14(17,18)19)1-3-10(11)15(20,21)22/h1-6,24H,(H,23,25)
SVGRIJCSKWXOPA-UHFFFAOYSA-N
CSID:9639343, http://www.chemspider.com/Chemical-Structure.9639343.html (accessed 15:03, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.85 (Adapted Stein & Brown method) Melting Pt (deg C): 189.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-009 (Modified Grain method) Subcooled liquid VP: 7.73E-008 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): 0.1418 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.82E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.800E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -6.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2815 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0933 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7729 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0503 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2236 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): 1.03E-005 Pa (7.73E-008 mm Hg) Log Koa (Koawin est ): 12.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.291 Octanol/air (Koa) model: 0.442 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.913 Mackay model : 0.959 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2253 E-12 cm3/molecule-sec Half-Life = 1.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.054E+004 Log Koc: 4.704 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 = 3.573 (BCF = 3741) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 4.82E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.513E+005 hours (1.047E+004 days) Half-Life from Model Lake : 2.742E+006 hours (1.143E+005 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.0353 27.8 1000 Water 2.09 4.32e+003 1000 Soil 66.3 8.64e+003 1000 Sediment 31.6 3.89e+004 0 Persistence Time: 9.84e+003 hr
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