Try beta.chemspider
2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,5-dimethylphenyl)acetamide
Cc1cc(cc(c1)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Cl)C
InChI=1S/C21H21ClN4OS/c1-4-9-26-20(16-5-7-17(22)8-6-16)24-25-21(26)28-13-19(27)23-18-11-14(2)10-15(3)12-18/h4-8,10-12H,1,9,13H2,2-3H3,(H,23,27)
AKUPBKKBSSBUCV-UHFFFAOYSA-N
CSID:1542479, http://www.chemspider.com/Chemical-Structure.1542479.html (accessed 07:33, Jun 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.00 (Adapted Stein & Brown method) Melting Pt (deg C): 258.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-013 (Modified Grain method) Subcooled liquid VP: 7.83E-011 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): 0.04688 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.527E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -12.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6880 Biowin2 (Non-Linear Model) : 0.2640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8761 (months ) Biowin4 (Primary Survey Model) : 3.1550 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1257 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7142 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): 1.04E-008 Pa (7.83E-011 mm Hg) Log Koa (Koawin est ): 18.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 287 Octanol/air (Koa) model: 2.87E+005 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 = 118.6803 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.081 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 1.55E+006 Log Koc: 6.190 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 = 3.569 (BCF = 3706) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 7.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.641E+011 hours (6.838E+009 days) Half-Life from Model Lake : 1.79E+012 hours (7.459E+010 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.000447 1.98 1000 Water 3.91 1.44e+003 1000 Soil 60 2.88e+003 1000 Sediment 36.1 1.3e+004 0 Persistence Time: 4.34e+003 hr
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