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N-(3-Bromophenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarboxamide
c1cc(cc(c1)Br)NC(=O)N2CCN(CC2)c3c(cccn3)C(F)(F)F
InChI=1S/C17H16BrF3N4O/c18-12-3-1-4-13(11-12)23-16(26)25-9-7-24(8-10-25)15-14(17(19,20)21)5-2-6-22-15/h1-6,11H,7-10H2,(H,23,26)
VMSXPWDXJXYSEG-UHFFFAOYSA-N
CSID:2023237, http://www.chemspider.com/Chemical-Structure.2023237.html (accessed 10:26, May 13, 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): 484.41 (Adapted Stein & Brown method) Melting Pt (deg C): 205.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.38E-010 (Modified Grain method) Subcooled liquid VP: 6.79E-008 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): 0.3469 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.364E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -12.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4474 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1327 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4938 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3278 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7458 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): 9.05E-006 Pa (6.79E-008 mm Hg) Log Koa (Koawin est ): 17.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.331 Octanol/air (Koa) model: 5.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.2317 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.773E+004 Log Koc: 4.990 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 = 2.693 (BCF = 493.6) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.057E+011 hours (1.69E+010 days) Half-Life from Model Lake : 4.426E+012 hours (1.844E+011 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 8.99e-008 4.06 1000 Water 3.67 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.48 3.89e+004 0 Persistence Time: 8.48e+003 hr
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