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3-Chloro-4-[1,2,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline
Clc1cc(ccc1OC(F)C(F)(F)OC(F)(F)F)N
InChI=1S/C9H6ClF6NO2/c10-5-3-4(17)1-2-6(5)18-7(11)8(12,13)19-9(14,15)16/h1-3,7H,17H2
WZBJXMBZQSVRPT-UHFFFAOYSA-N
CSID:8080399, http://www.chemspider.com/Chemical-Structure.8080399.html (accessed 23:44, Aug 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.52 (Adapted Stein & Brown method) Melting Pt (deg C): 69.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00349 (Modified Grain method) Subcooled liquid VP: 0.0092 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): 13.87 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.025E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -5.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7358 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3816 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7669 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0179 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7096 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): 1.23 Pa (0.0092 mm Hg) Log Koa (Koawin est ): 8.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E-006 Octanol/air (Koa) model: 0.000179 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.83E-005 Mackay model : 0.000196 Octanol/air (Koa) model: 0.0141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.5228 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.959 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 291.3 Log Koc: 2.464 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 = 1.906 (BCF = 80.61) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 8.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.282E+004 hours (534 days) Half-Life from Model Lake : 1.399E+005 hours (5831 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0346 3.92 1000 Water 7.36 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 0.573 3.89e+004 0 Persistence Time: 4.46e+003 hr
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