N-{2-[5-({2-[(4-Ethoxyphenyl)amino]-2-oxoethyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide
CCn1c(nnc1SCC(=O)Nc2ccc(cc2)OCC)CCNC(=O)c3ccc(cc3)OC
InChI=1S/C24H29N5O4S/c1-4-29-21(14-15-25-23(31)17-6-10-19(32-3)11-7-17)27-28-24(29)34-16-22(30)26-18-8-12-20(13-9-18)33-5-2/h6-13H,4-5,14-16H2,1-3H3,(H,25,31)(H,26,30)
XVXZRLSGHRCRKQ-UHFFFAOYSA-N
CSID:2237566, http://www.chemspider.com/Chemical-Structure.2237566.html (accessed 02:06, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.24 (Adapted Stein & Brown method) Melting Pt (deg C): 316.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-017 (Modified Grain method) Subcooled liquid VP: 4.22E-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): 0.5731 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.465E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -17.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2561 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8310 (months ) Biowin4 (Primary Survey Model) : 3.6466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1261 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9636 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): 5.63E-012 Pa (4.22E-014 mm Hg) Log Koa (Koawin est ): 21.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E+005 Octanol/air (Koa) model: 4.49E+008 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 = 55.8792 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.297 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 : 1.642E+005 Log Koc: 5.215 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 = 2.187 (BCF = 153.7) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 7.53E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.71E+016 hours (7.124E+014 days) Half-Life from Model Lake : 1.865E+017 hours (7.772E+015 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 1.9e-005 4.59 1000 Water 8.81 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.88e+003 hr
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