Try beta.chemspider
2-{[4-(2-Isopropylphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanone
CC(C)c1ccccc1n2c(nnc2SCC(=O)N3CCN(CC3)c4ccccc4)c5cccnc5
InChI=1S/C28H30N6OS/c1-21(2)24-12-6-7-13-25(24)34-27(22-9-8-14-29-19-22)30-31-28(34)36-20-26(35)33-17-15-32(16-18-33)23-10-4-3-5-11-23/h3-14,19,21H,15-18,20H2,1-2H3
LDPJUVNSLJWREH-UHFFFAOYSA-N
CSID:4065723, http://www.chemspider.com/Chemical-Structure.4065723.html (accessed 23:58, Apr 24, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.54 (Adapted Stein & Brown method) Melting Pt (deg C): 294.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-016 (Modified Grain method) Subcooled liquid VP: 7.99E-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): 0.09039 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.865E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -21.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5432 Biowin2 (Non-Linear Model) : 0.0539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5212 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9634 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5368 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8826 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): 1.07E-010 Pa (7.99E-013 mm Hg) Log Koa (Koawin est ): 25.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E+004 Octanol/air (Koa) model: 1.45E+013 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 = 204.9006 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 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 : 8.018E+007 Log Koc: 7.904 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 = 2.823 (BCF = 665.5) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.58E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.275E+019 hours (3.448E+018 days) Half-Life from Model Lake : 9.027E+020 hours (3.761E+019 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 6.03e-011 1.25 1000 Water 3.49 4.32e+003 1000 Soil 90.1 8.64e+003 1000 Sediment 6.44 3.89e+004 0 Persistence Time: 8.68e+003 hr
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