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4-(3,4-Dichlorophenyl)-N-(1H-indazol-5-yl)-2-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridinecarboxamide
CC1=C(C(CC(=O)N1)C2=CC(=C(C=C2)Cl)Cl)C(=O)NC3=CC4=C(C=C3)NN=C4
InChI=1S/C20H16Cl2N4O2/c1-10-19(20(28)25-13-3-5-17-12(6-13)9-23-26-17)14(8-18(27)24-10)11-2-4-15(21)16(22)7-11/h2-7,9,14H,8H2,1H3,(H,23,26)(H,24,27)(H,25,28)
RHTXWIKPNGROHZ-UHFFFAOYSA-N
CSID:9422036, http://www.chemspider.com/Chemical-Structure.9422036.html (accessed 17:24, Jun 5, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.21 (Adapted Stein & Brown method) Melting Pt (deg C): 307.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-017 (Modified Grain method) Subcooled liquid VP: 1.37E-013 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): 6.824 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.426 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.503E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -15.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6600 Biowin2 (Non-Linear Model) : 0.2770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6850 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2602 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1898 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0532 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): 1.83E-011 Pa (1.37E-013 mm Hg) Log Koa (Koawin est ): 18.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+005 Octanol/air (Koa) model: 5.11E+005 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 = 238.1137 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 1.114E+005 Log Koc: 5.047 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 = 1.606 (BCF = 40.32) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 1.15E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+014 hours (4.323E+012 days) Half-Life from Model Lake : 1.132E+015 hours (4.716E+013 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 0.000362 0.836 1000 Water 7.01 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.193 3.89e+004 0 Persistence Time: 6.29e+003 hr
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