Try beta.chemspider
{2-[3-Methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}(4-phenyl-1-piperazinyl)methanone
Cc1cc(n(n1)c2nc(cs2)C(=O)N3CCN(CC3)c4ccccc4)C(F)(F)F
InChI=1S/C19H18F3N5OS/c1-13-11-16(19(20,21)22)27(24-13)18-23-15(12-29-18)17(28)26-9-7-25(8-10-26)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3
TXPZNWLYZZRUHU-UHFFFAOYSA-N
CSID:1228354, http://www.chemspider.com/Chemical-Structure.1228354.html (accessed 15:28, Jun 4, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.92 (Adapted Stein & Brown method) Melting Pt (deg C): 221.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-011 (Modified Grain method) Subcooled liquid VP: 9.09E-009 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): 2.663 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.501E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -17.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2141 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3930 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8191 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2698 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1083 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): 1.21E-006 Pa (9.09E-009 mm Hg) Log Koa (Koawin est ): 20.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48 Octanol/air (Koa) model: 1.32E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.1228 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.434E+004 Log Koc: 4.536 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 = 1.939 (BCF = 86.98) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 1.23E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.772E+015 hours (4.072E+014 days) Half-Life from Model Lake : 1.066E+017 hours (4.442E+015 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 3.22e-011 1.34 1000 Water 4.98 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.446 3.89e+004 0 Persistence Time: 7.47e+003 hr
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