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3-[(4-Methylphenyl)amino]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propen-1-one
Cc1ccc(cc1)NC=CC(=O)c2ccc(cc2)n3cncn3
InChI=1S/C18H16N4O/c1-14-2-6-16(7-3-14)20-11-10-18(23)15-4-8-17(9-5-15)22-13-19-12-21-22/h2-13,20H,1H3
DXRHEWWRHSXJNM-UHFFFAOYSA-N
CSID:3504341, http://www.chemspider.com/Chemical-Structure.3504341.html (accessed 04:49, Jul 24, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.76 (Adapted Stein & Brown method) Melting Pt (deg C): 192.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-009 (Modified Grain method) Subcooled liquid VP: 3.15E-007 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): 126.4 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1043.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.727E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -13.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4304 Biowin2 (Non-Linear Model) : 0.0433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2943 (weeks-months) Biowin4 (Primary Survey Model) : 3.2095 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0972 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3067 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): 4.2E-005 Pa (3.15E-007 mm Hg) Log Koa (Koawin est ): 15.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0714 Octanol/air (Koa) model: 1.72E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.721 Mackay model : 0.851 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.4604 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.0564 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.903 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.859 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.758E+004 Log Koc: 4.441 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 = 0.229 (BCF = 1.694) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 6.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.463E+012 hours (6.097E+010 days) Half-Life from Model Lake : 1.596E+013 hours (6.652E+011 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 2.8e-008 3.76 1000 Water 18.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.57e+003 hr
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