Try beta.chemspider
N-(2,4-Dimethylphenyl)-2-(5-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)acetamide
Cc1ccc(c(c1)C)NC(=O)Cc2nnc(n2c3ccccc3)SCC(=O)c4ccc(cc4)OC
InChI=1S/C27H26N4O3S/c1-18-9-14-23(19(2)15-18)28-26(33)16-25-29-30-27(31(25)21-7-5-4-6-8-21)35-17-24(32)20-10-12-22(34-3)13-11-20/h4-15H,16-17H2,1-3H3,(H,28,33)
JDRPCNQXRKFMEG-UHFFFAOYSA-N
CSID:12938216, http://www.chemspider.com/Chemical-Structure.12938216.html (accessed 00:55, Jul 7, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.00 (Adapted Stein & Brown method) Melting Pt (deg C): 302.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-016 (Modified Grain method) Subcooled liquid VP: 2.57E-013 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): 0.1488 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.086042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.692E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -20.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1569 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7865 (months ) Biowin4 (Primary Survey Model) : 3.2053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1202 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7916 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): 3.43E-011 Pa (2.57E-013 mm Hg) Log Koa (Koawin est ): 24.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75E+004 Octanol/air (Koa) model: 1.07E+012 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 = 49.0149 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.619 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 : 1.418E+006 Log Koc: 6.152 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 = 1.858 (BCF = 72.04) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 1.44E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.969E+018 hours (3.737E+017 days) Half-Life from Model Lake : 9.784E+019 hours (4.077E+018 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 5.14e-009 5.24 1000 Water 7.86 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 6.29 1.3e+004 0 Persistence Time: 3.05e+003 hr
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