Try beta.chemspider
N-(2-Chlorophenyl)-2-{[5-cyclohexyl-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
COc1ccc(cc1)n2c(nnc2SCC(=O)Nc3ccccc3Cl)C4CCCCC4
InChI=1S/C23H25ClN4O2S/c1-30-18-13-11-17(12-14-18)28-22(16-7-3-2-4-8-16)26-27-23(28)31-15-21(29)25-20-10-6-5-9-19(20)24/h5-6,9-14,16H,2-4,7-8,15H2,1H3,(H,25,29)
PPQKDAUTLRMNAT-UHFFFAOYSA-N
CSID:962761, http://www.chemspider.com/Chemical-Structure.962761.html (accessed 17:43, May 21, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.25 (Adapted Stein & Brown method) Melting Pt (deg C): 274.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-014 (Modified Grain method) Subcooled liquid VP: 9.91E-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): 0.03352 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.139E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -16.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7443 Biowin2 (Non-Linear Model) : 0.5051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7955 (months ) Biowin4 (Primary Survey Model) : 3.2371 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1149 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4545 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): 1.32E-009 Pa (9.91E-012 mm Hg) Log Koa (Koawin est ): 21.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E+003 Octanol/air (Koa) model: 1.24E+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 = 35.3815 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.628 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 : 2.81E+006 Log Koc: 6.449 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 = 3.451 (BCF = 2824) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.052E+015 hours (4.382E+013 days) Half-Life from Model Lake : 1.147E+016 hours (4.781E+014 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 6.9e-007 7.26 1000 Water 4.51 1.44e+003 1000 Soil 64.3 2.88e+003 1000 Sediment 31.2 1.3e+004 0 Persistence Time: 4.09e+003 hr
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