1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-N-ethyl-1H-1,2,4-triazole-3-carboxamide
CCNC(=O)c1nc(n(n1)c2ccc(cc2C(=O)c3ccccc3Cl)Cl)CN(C)C
InChI=1S/C21H21Cl2N5O2/c1-4-24-21(30)20-25-18(12-27(2)3)28(26-20)17-10-9-13(22)11-15(17)19(29)14-7-5-6-8-16(14)23/h5-11H,4,12H2,1-3H3,(H,24,30)
IRQLQRRQIHFEOV-UHFFFAOYSA-N
CSID:151844, http://www.chemspider.com/Chemical-Structure.151844.html (accessed 00:20, Mar 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.20 (Adapted Stein & Brown method) Melting Pt (deg C): 265.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-014 (Modified Grain method) Subcooled liquid VP: 3.54E-011 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): 2.979 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 507.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.21E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.630E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -19.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1819 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4681 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7683 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3914 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8912 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): 4.72E-009 Pa (3.54E-011 mm Hg) Log Koa (Koawin est ): 22.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 636 Octanol/air (Koa) model: 1.29E+010 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 = 88.9644 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.443 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.944E+005 Log Koc: 5.289 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 = 0.914 (BCF = 8.212) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 7.21E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.716E+018 hours (7.148E+016 days) Half-Life from Model Lake : 1.872E+019 hours (7.798E+017 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 6.47e-011 2.88 1000 Water 5.82 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.269 3.89e+004 0 Persistence Time: 7e+003 hr
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