Try beta.chemspider
- Double-bond stereo
(2E)-N-{[8-Chloro-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}-3-(3-nitrophenyl)acrylamide
c1cc(cc(c1)[N+](=O)[O-])/C=C/C(=O)NCc2nnc3n2cc(cc3Cl)C(F)(F)F
InChI=1S/C17H11ClF3N5O3/c18-13-7-11(17(19,20)21)9-25-14(23-24-16(13)25)8-22-15(27)5-4-10-2-1-3-12(6-10)26(28)29/h1-7,9H,8H2,(H,22,27)/b5-4+
WXFQLHYEZDOPLK-SNAWJCMRSA-N
CSID:11736295, http://www.chemspider.com/Chemical-Structure.11736295.html (accessed 09:46, May 3, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 719.29 (Adapted Stein & Brown method) Melting Pt (deg C): 315.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-020 (Modified Grain method) Subcooled liquid VP: 2.23E-017 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): 209.9 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.264E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -25.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0517 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4823 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3758 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2987 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): 2.97E-015 Pa (2.23E-017 mm Hg) Log Koa (Koawin est ): 26.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+009 Octanol/air (Koa) model: 1.58E+014 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 = 24.0988 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 26.7588 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.326 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.797 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 : 1.47E+006 Log Koc: 6.167 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 = 0.199 (BCF = 1.582) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 5.62E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.152E+024 hours (8.967E+022 days) Half-Life from Model Lake : 2.348E+025 hours (9.782E+023 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 4.3e-010 7.57 1000 Water 44.5 4.32e+003 1000 Soil 55.4 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.78e+003 hr
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