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- Double-bond stereo
(2E)-3-(2-Furyl)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acrylamide
Cc1ccc(cc1)n2nc3ccc(cc3n2)NC(=O)/C=C/c4ccco4
InChI=1S/C20H16N4O2/c1-14-4-7-16(8-5-14)24-22-18-10-6-15(13-19(18)23-24)21-20(25)11-9-17-3-2-12-26-17/h2-13H,1H3,(H,21,25)/b11-9+
YMFCRONRMWBXJE-PKNBQFBNSA-N
CSID:683971, http://www.chemspider.com/Chemical-Structure.683971.html (accessed 23:56, Jun 13, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.39 (Adapted Stein & Brown method) Melting Pt (deg C): 240.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-012 (Modified Grain method) Subcooled liquid VP: 7.87E-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): 2.901 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzotriazoles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.686E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -15.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8484 Biowin2 (Non-Linear Model) : 0.8001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3091 (weeks-months) Biowin4 (Primary Survey Model) : 3.4878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0497 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2049 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): 1.05E-007 Pa (7.87E-010 mm Hg) Log Koa (Koawin est ): 19.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.6 Octanol/air (Koa) model: 3.29E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.9824 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 86.6423 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 3.54E+006 Log Koc: 6.549 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 = 2.333 (BCF = 215.1) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.833E+013 hours (2.847E+012 days) Half-Life from Model Lake : 7.455E+014 hours (3.106E+013 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 2.09e-007 2.74 1000 Water 11 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.26 8.1e+003 0 Persistence Time: 1.88e+003 hr
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