Try beta.chemspider
2-{[4-Benzyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-phenyl-2-butanyl)acetamide
CC(CCc1ccccc1)NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccc(cc4)F
InChI=1S/C27H27FN4OS/c1-20(12-13-21-8-4-2-5-9-21)29-25(33)19-34-27-31-30-26(23-14-16-24(28)17-15-23)32(27)18-22-10-6-3-7-11-22/h2-11,14-17,20H,12-13,18-19H2,1H3,(H,29,33)
PCDPMTZQZMHHGV-UHFFFAOYSA-N
CSID:3607873, http://www.chemspider.com/Chemical-Structure.3607873.html (accessed 17:21, Jul 5, 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) = 6.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.66 (Adapted Stein & Brown method) Melting Pt (deg C): 285.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-015 (Modified Grain method) Subcooled liquid VP: 2.53E-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): 0.005499 log Kow used: 6.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.759E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.18 (KowWin est) Log Kaw used: -13.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2326 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6584 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5036 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9540 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): 3.37E-010 Pa (2.53E-012 mm Hg) Log Koa (Koawin est ): 19.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E+003 Octanol/air (Koa) model: 2.1E+007 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 = 35.9455 E-12 cm3/molecule-sec Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.571 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 : 3.192E+008 Log Koc: 8.504 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 = 4.058 (BCF = 1.143e+004) log Kow used: 6.18 (estimated) Volatilization from Water: Henry LC: 4.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.946E+012 hours (1.227E+011 days) Half-Life from Model Lake : 3.214E+013 hours (1.339E+012 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.01 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 0.000312 7.14 1000 Water 1.02 4.32e+003 1000 Soil 58.2 8.64e+003 1000 Sediment 40.8 3.89e+004 0 Persistence Time: 1.35e+004 hr
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