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N-[5-Chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N~2~-(3-fluoro-4-methoxybenzyl)-N~2~-methylglycinamide
Fc1c(OC)ccc(c1)CN(C)CC(=O)Nc2cc(Cl)ccc2n3ncnc3
InChI=1S/C19H19ClFN5O2/c1-25(9-13-3-6-18(28-2)15(21)7-13)10-19(27)24-16-8-14(20)4-5-17(16)26-12-22-11-23-26/h3-8,11-12H,9-10H2,1-2H3,(H,24,27)
IAIQWELJJRUWDW-UHFFFAOYSA-N
CSID:7715402, http://www.chemspider.com/Chemical-Structure.7715402.html (accessed 02:44, Apr 28, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.02 (Adapted Stein & Brown method) Melting Pt (deg C): 239.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-012 (Modified Grain method) Subcooled liquid VP: 9.61E-010 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): 86.59 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 437.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.854E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -16.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3003 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3261 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1078 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1684 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9348 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): 1.28E-007 Pa (9.61E-010 mm Hg) Log Koa (Koawin est ): 18.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.4 Octanol/air (Koa) model: 1.42E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.4782 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.303 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.495E+005 Log Koc: 5.175 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 = 0.675 (BCF = 4.729) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 2.6E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.525E+015 hours (1.886E+014 days) Half-Life from Model Lake : 4.937E+016 hours (2.057E+015 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 2.07e-009 2.61 1000 Water 29.3 4.32e+003 1000 Soil 70.6 8.64e+003 1000 Sediment 0.095 3.89e+004 0 Persistence Time: 2.52e+003 hr
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