Try beta.chemspider
11-Imino-N-[4-(trifluoromethyl)phenyl]-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxamide
c1cc(ccc1C(F)(F)F)NC(=O)c2cc3cc4c5c(c3oc2=N)CCCN5CCC4
InChI=1S/C23H20F3N3O2/c24-23(25,26)15-5-7-16(8-6-15)28-22(30)18-12-14-11-13-3-1-9-29-10-2-4-17(19(13)29)20(14)31-21(18)27/h5-8,11-12,27H,1-4,9-10H2,(H,28,30)
HOMASHGKQBYYPP-UHFFFAOYSA-N
CSID:18393484, http://www.chemspider.com/Chemical-Structure.18393484.html (accessed 16:40, Jul 7, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.29 (Adapted Stein & Brown method) Melting Pt (deg C): 244.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-012 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 0.004954 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00069001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Esters (imidic) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.168E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -12.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1379 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2829 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7370 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4507 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0809 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): 6.17E-008 Pa (4.63E-010 mm Hg) Log Koa (Koawin est ): 19.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.6 Octanol/air (Koa) model: 2.94E+006 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 = 81.5217 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.574 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.042E+006 Log Koc: 6.018 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 = 4.367 (BCF = 2.33e+004) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 7.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.56E+011 hours (6.499E+009 days) Half-Life from Model Lake : 1.702E+012 hours (7.09E+010 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 2.32e-005 2.54 1000 Water 0.772 4.32e+003 1000 Soil 55 8.64e+003 1000 Sediment 44.2 3.89e+004 0 Persistence Time: 1.43e+004 hr
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