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N-{[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}-4-{[2-(methylcarbamoyl)-4-pyridinyl]oxy}anilinium
CNC(=O)c1cc(ccn1)Oc2ccc(cc2)[NH2+]C(=Nc3ccc(c(c3)C(F)(F)F)Cl)O
InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/p+1
MLDQJTXFUGDVEO-UHFFFAOYSA-O
CSID:21234804, http://www.chemspider.com/Chemical-Structure.21234804.html (accessed 14:30, Apr 23, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.75 (Adapted Stein & Brown method) Melting Pt (deg C): 265.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-016 (Modified Grain method) Subcooled liquid VP: 5.82E-014 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): 0.6618 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 516.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.248E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -19.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2228 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9909 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8928 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3992 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6267 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): 7.76E-012 Pa (5.82E-014 mm Hg) Log Koa (Koawin est ): 23.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+005 Octanol/air (Koa) model: 9.42E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.0515 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.914 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.957E+004 Log Koc: 4.292 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 = 2.238 (BCF = 173) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 4.21E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.998E+018 hours (1.249E+017 days) Half-Life from Model Lake : 3.271E+019 hours (1.363E+018 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 2.02e-008 5.83 1000 Water 4.26 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.12 3.89e+004 0 Persistence Time: 7.96e+003 hr
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