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2-{[4-(3,4-Dimethylphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
Cc1ccc(cc1C)n2c(nnc2SCC(=O)c3ccccc3)c4ccccc4
InChI=1S/C24H21N3OS/c1-17-13-14-21(15-18(17)2)27-23(20-11-7-4-8-12-20)25-26-24(27)29-16-22(28)19-9-5-3-6-10-19/h3-15H,16H2,1-2H3
YKPGPUSSGNAWSL-UHFFFAOYSA-N
CSID:1104100, http://www.chemspider.com/Chemical-Structure.1104100.html (accessed 20:35, May 15, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.98 (Adapted Stein & Brown method) Melting Pt (deg C): 242.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-012 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 0.03147 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047998 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.694E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -13.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9297 Biowin2 (Non-Linear Model) : 0.8369 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1881 (months ) Biowin4 (Primary Survey Model) : 3.1218 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1195 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0776 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): 8.47E-008 Pa (6.35E-010 mm Hg) Log Koa (Koawin est ): 18.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.4 Octanol/air (Koa) model: 2.06E+006 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 = 21.8410 E-12 cm3/molecule-sec Half-Life = 0.490 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.877 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 7.751E+006 Log Koc: 6.889 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 = 2.960 (BCF = 912.4) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 2.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.793E+011 hours (2.414E+010 days) Half-Life from Model Lake : 6.32E+012 hours (2.633E+011 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 1.26e-005 11.8 1000 Water 2.83 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 44 1.3e+004 0 Persistence Time: 4.95e+003 hr
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