Try beta.chemspider
2-{[2-(1-Cyclohexen-1-yl)ethyl]amino}-2-oxoethyl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate
c1cc(cc(c1)Nc2c(cccn2)C(=O)OCC(=O)NCCC3=CCCCC3)C(F)(F)F
InChI=1S/C23H24F3N3O3/c24-23(25,26)17-8-4-9-18(14-17)29-21-19(10-5-12-28-21)22(31)32-15-20(30)27-13-11-16-6-2-1-3-7-16/h4-6,8-10,12,14H,1-3,7,11,13,15H2,(H,27,30)(H,28,29)
VSSMRJWSBVLJRH-UHFFFAOYSA-N
CSID:2882662, http://www.chemspider.com/Chemical-Structure.2882662.html (accessed 08:56, Jul 6, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.29 (Adapted Stein & Brown method) Melting Pt (deg C): 240.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-012 (Modified Grain method) Subcooled liquid VP: 7.91E-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): 0.002485 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.695E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -13.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0101 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4343 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2350 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0031 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3403 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): 1.05E-007 Pa (7.91E-010 mm Hg) Log Koa (Koawin est ): 20.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.4 Octanol/air (Koa) model: 5.98E+007 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 = 130.1714 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.986 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 5.635E+005 Log Koc: 5.751 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.524 (BCF = 3.342e+004) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 6.05E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.047E+012 hours (8.53E+010 days) Half-Life from Model Lake : 2.233E+013 hours (9.305E+011 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 1.02e-006 0.483 1000 Water 0.705 4.32e+003 1000 Soil 54.2 8.64e+003 1000 Sediment 45.1 3.89e+004 0 Persistence Time: 1.46e+004 hr
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