Try beta.chemspider
N-(4-Chloro-2-methylphenyl)-2-{[5-(2-furyl)-4-isopropyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Cc1cc(ccc1NC(=O)CSc2nnc(n2C(C)C)c3ccco3)Cl
InChI=1S/C18H19ClN4O2S/c1-11(2)23-17(15-5-4-8-25-15)21-22-18(23)26-10-16(24)20-14-7-6-13(19)9-12(14)3/h4-9,11H,10H2,1-3H3,(H,20,24)
ABWUUIMWCZXPIU-UHFFFAOYSA-N
CSID:5000659, http://www.chemspider.com/Chemical-Structure.5000659.html (accessed 22:36, Jul 6, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.12 (Adapted Stein & Brown method) Melting Pt (deg C): 241.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-012 (Modified Grain method) Subcooled liquid VP: 7.53E-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): 1.741 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.019E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -12.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6439 Biowin2 (Non-Linear Model) : 0.2160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9997 (months ) Biowin4 (Primary Survey Model) : 3.2553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2276 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3774 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): 1E-007 Pa (7.53E-010 mm Hg) Log Koa (Koawin est ): 16.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.9 Octanol/air (Koa) model: 5.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.7768 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.533E+005 Log Koc: 5.656 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 = 2.277 (BCF = 189.2) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 8.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317E+011 hours (5.487E+009 days) Half-Life from Model Lake : 1.437E+012 hours (5.986E+010 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 7.85e-005 3.1 1000 Water 8.66 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.89 1.3e+004 0 Persistence Time: 2.9e+003 hr
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