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2-[(4-Amino-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
Cc1cccc(c1C)NC(=O)CSc2nnc(n2N)c3ccccc3
InChI=1S/C18H19N5OS/c1-12-7-6-10-15(13(12)2)20-16(24)11-25-18-22-21-17(23(18)19)14-8-4-3-5-9-14/h3-10H,11,19H2,1-2H3,(H,20,24)
LJTYIXVZNCWQNE-UHFFFAOYSA-N
CSID:576221, http://www.chemspider.com/Chemical-Structure.576221.html (accessed 14:17, May 4, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.93 (Adapted Stein & Brown method) Melting Pt (deg C): 254.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-013 (Modified Grain method) Subcooled liquid VP: 1.43E-010 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): 109.9 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.814 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.930E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -16.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0269 Biowin2 (Non-Linear Model) : 0.9743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2362 (months ) Biowin4 (Primary Survey Model) : 3.4111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0146 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9946 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 18.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 1.36E+006 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 = 48.9589 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.622 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 : 2.799E+005 Log Koc: 5.447 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 = 0.860 (BCF = 7.246) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 4.74E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.322E+015 hours (9.676E+013 days) Half-Life from Model Lake : 2.533E+016 hours (1.056E+015 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 3.59e-008 5.24 1000 Water 22.5 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.92e+003 hr
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