Try beta.chemspider
4-[({[4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzamide
CCOc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccc(cc3)C(=O)N)c4cccnc4
InChI=1S/C24H22N6O3S/c1-2-33-20-11-9-19(10-12-20)30-23(17-4-3-13-26-14-17)28-29-24(30)34-15-21(31)27-18-7-5-16(6-8-18)22(25)32/h3-14H,2,15H2,1H3,(H2,25,32)(H,27,31)
OVQSKZUTSYEANN-UHFFFAOYSA-N
CSID:1296629, http://www.chemspider.com/Chemical-Structure.1296629.html (accessed 15:57, May 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.50 (Adapted Stein & Brown method) Melting Pt (deg C): 337.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-019 (Modified Grain method) Subcooled liquid VP: 2.68E-015 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): 11.21 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 159.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.261E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -23.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9193 Biowin2 (Non-Linear Model) : 0.9058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7698 (months ) Biowin4 (Primary Survey Model) : 3.6323 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0868 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6533 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): 3.57E-013 Pa (2.68E-015 mm Hg) Log Koa (Koawin est ): 25.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+006 Octanol/air (Koa) model: 1.72E+013 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 = 41.0613 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.126 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 : 9.769E+005 Log Koc: 5.990 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 = 1.074 (BCF = 11.87) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 6.97E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.83E+022 hours (7.624E+020 days) Half-Life from Model Lake : 1.996E+023 hours (8.318E+021 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 4.19e-010 6.25 1000 Water 17.5 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.19e+003 hr
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