Try beta.chemspider
N-(4-Acetylphenyl)-2-[(5-{[(3-chloro-4-methylphenyl)amino]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CCn1c(nnc1SC(C)C(=O)Nc2ccc(cc2)C(=O)C)CNc3ccc(c(c3)Cl)C
InChI=1S/C23H26ClN5O2S/c1-5-29-21(13-25-19-9-6-14(2)20(24)12-19)27-28-23(29)32-16(4)22(31)26-18-10-7-17(8-11-18)15(3)30/h6-12,16,25H,5,13H2,1-4H3,(H,26,31)
BFTRPVGCEPOIBD-UHFFFAOYSA-N
CSID:2418790, http://www.chemspider.com/Chemical-Structure.2418790.html (accessed 03:52, May 17, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.35 (Adapted Stein & Brown method) Melting Pt (deg C): 280.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.61E-015 (Modified Grain method) Subcooled liquid VP: 4.47E-012 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): 0.4031 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.018E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -18.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.281 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3783 Biowin2 (Non-Linear Model) : 0.0082 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6630 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5560 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2295 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): 5.96E-010 Pa (4.47E-012 mm Hg) Log Koa (Koawin est ): 22.281 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.03E+003 Octanol/air (Koa) model: 4.69E+009 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 = 70.1095 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.831 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 : 6.122E+005 Log Koc: 5.787 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 = 1.551 (BCF = 35.57) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 1.31E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.71E+016 hours (4.046E+015 days) Half-Life from Model Lake : 1.059E+018 hours (4.414E+016 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 8.81e-009 3.66 1000 Water 4.04 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.78 3.89e+004 0 Persistence Time: 8.12e+003 hr
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