Try beta.chemspider
N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
Cc1c(nnn1c2ccccc2F)C(=O)Nc3c(c4c(s3)CCCC4)C#N
InChI=1S/C19H16FN5OS/c1-11-17(23-24-25(11)15-8-4-3-7-14(15)20)18(26)22-19-13(10-21)12-6-2-5-9-16(12)27-19/h3-4,7-8H,2,5-6,9H2,1H3,(H,22,26)
ZIRNGIWLTUPYIS-UHFFFAOYSA-N
CSID:4994234, http://www.chemspider.com/Chemical-Structure.4994234.html (accessed 07:49, Apr 23, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.94 (Adapted Stein & Brown method) Melting Pt (deg C): 255.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 2.887 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.363E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -13.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3278 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7379 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3826 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0537 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9653 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): 1.6E-008 Pa (1.2E-010 mm Hg) Log Koa (Koawin est ): 16.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 188 Octanol/air (Koa) model: 1.27E+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 = 116.7806 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.099 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs 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 : 2.308E+005 Log Koc: 5.363 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 = 1.892 (BCF = 78.05) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 1.11E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.03E+012 hours (4.292E+010 days) Half-Life from Model Lake : 1.124E+013 hours (4.682E+011 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 2.65e-005 1.38 1000 Water 5.16 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.391 3.89e+004 0 Persistence Time: 7.36e+003 hr
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