2,4-Dichloro-N-{[5-({2-[(3,4-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}benzamide
CCn1c(nnc1SCC(=O)Nc2ccc(c(c2)C)C)CNC(=O)c3ccc(cc3Cl)Cl
InChI=1S/C22H23Cl2N5O2S/c1-4-29-19(11-25-21(31)17-8-6-15(23)10-18(17)24)27-28-22(29)32-12-20(30)26-16-7-5-13(2)14(3)9-16/h5-10H,4,11-12H2,1-3H3,(H,25,31)(H,26,30)
IWBQEFIRIIMIPP-UHFFFAOYSA-N
CSID:1093674, http://www.chemspider.com/Chemical-Structure.1093674.html (accessed 02:27, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.31 (Adapted Stein & Brown method) Melting Pt (deg C): 311.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-017 (Modified Grain method) Subcooled liquid VP: 7.8E-014 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): 0.04397 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38474 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.16E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.941E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -15.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6779 Biowin2 (Non-Linear Model) : 0.1857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4397 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3114 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4553 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): 1.04E-011 Pa (7.8E-014 mm Hg) Log Koa (Koawin est ): 20.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+005 Octanol/air (Koa) model: 7.19E+007 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 = 56.8818 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.256 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 : 6.832E+005 Log Koc: 5.835 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 = 3.141 (BCF = 1385) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 8.16E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.592E+014 hours (6.634E+012 days) Half-Life from Model Lake : 1.737E+015 hours (7.237E+013 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.000325 4.51 1000 Water 2.93 4.32e+003 1000 Soil 83.1 8.64e+003 1000 Sediment 13.9 3.89e+004 0 Persistence Time: 9.39e+003 hr
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