Try beta.chemspider
- Double-bond stereo
(2E)-N-[5-(2-Bromophenyl)-1H-1,2,4-triazol-3-yl]-3-(4-fluorophenyl)acrylamide
Fc1ccc(cc1)\C=C\C(=O)Nc3nc(c2c(Br)cccc2)nn3
InChI=1S/C17H12BrFN4O/c18-14-4-2-1-3-13(14)16-21-17(23-22-16)20-15(24)10-7-11-5-8-12(19)9-6-11/h1-10H,(H2,20,21,22,23,24)/b10-7+
WNBZQWBGRSVJAS-JXMROGBWSA-N
CSID:7534025, http://www.chemspider.com/Chemical-Structure.7534025.html (accessed 20:47, Apr 29, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.30 (Adapted Stein & Brown method) Melting Pt (deg C): 248.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-012 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 0.6508 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.377E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -13.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1470 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7463 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0509 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6423 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): 3.83E-008 Pa (2.87E-010 mm Hg) Log Koa (Koawin est ): 17.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.4 Octanol/air (Koa) model: 9.95E+004 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 = 23.1071 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.7671 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.981 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] 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 : 1.624E+005 Log Koc: 5.211 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 = 2.683 (BCF = 481.5) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.784E+011 hours (3.244E+010 days) Half-Life from Model Lake : 8.492E+012 hours (3.538E+011 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 1.23e-005 7.8 1000 Water 3.69 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.29 3.89e+004 0 Persistence Time: 8.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight