Try beta.chemspider
3-(1-Oxo-1-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-2-butanyl)-1,2,3-benzotriazin-4(3H)-one
CCC(C(=O)N1CCN(CC1)c2cccc(c2)C(F)(F)F)n3c(=O)c4ccccc4nn3
InChI=1S/C22H22F3N5O2/c1-2-19(30-20(31)17-8-3-4-9-18(17)26-27-30)21(32)29-12-10-28(11-13-29)16-7-5-6-15(14-16)22(23,24)25/h3-9,14,19H,2,10-13H2,1H3
JAPQAJORIFRQCX-UHFFFAOYSA-N
CSID:4088956, http://www.chemspider.com/Chemical-Structure.4088956.html (accessed 21:42, Jun 15, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.78 (Adapted Stein & Brown method) Melting Pt (deg C): 243.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-012 (Modified Grain method) Subcooled liquid VP: 5.71E-010 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): 0.8564 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.684E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -11.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0199 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3928 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8481 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3753 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2696 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): 7.61E-008 Pa (5.71E-010 mm Hg) Log Koa (Koawin est ): 14.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.4 Octanol/air (Koa) model: 236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4394 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.075E+004 Log Koc: 4.317 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 = 2.248 (BCF = 176.9) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.184E+009 hours (2.993E+008 days) Half-Life from Model Lake : 7.837E+010 hours (3.266E+009 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.00073 3.98 1000 Water 4.29 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.16 3.89e+004 0 Persistence Time: 7.85e+003 hr
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