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6-Acetyl-3-amino-N-[4-(2-methyl-2-propanyl)phenyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide
CC(=O)N1CCc2c(c(c3c(c(sc3n2)C(=O)Nc4ccc(cc4)C(C)(C)C)N)C(F)(F)F)C1
InChI=1S/C24H25F3N4O2S/c1-12(32)31-10-9-16-15(11-31)18(24(25,26)27)17-19(28)20(34-22(17)30-16)21(33)29-14-7-5-13(6-8-14)23(2,3)4/h5-8H,9-11,28H2,1-4H3,(H,29,33)
USHLJWLXFGJJLR-UHFFFAOYSA-N
CSID:1091704, http://www.chemspider.com/Chemical-Structure.1091704.html (accessed 22:06, May 21, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.42 (Adapted Stein & Brown method) Melting Pt (deg C): 287.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-015 (Modified Grain method) Subcooled liquid VP: 1.9E-012 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): 0.09902 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.512E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -16.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0509 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0718 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5891 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8609 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): 2.53E-010 Pa (1.9E-012 mm Hg) Log Koa (Koawin est ): 21.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+004 Octanol/air (Koa) model: 5.57E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.5652 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.361E+005 Log Koc: 5.971 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 = 2.834 (BCF = 682.7) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 4.19E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.095E+015 hours (1.29E+014 days) Half-Life from Model Lake : 3.376E+016 hours (1.407E+015 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 6.46e-007 2.17 1000 Water 3.48 4.32e+003 1000 Soil 90 8.64e+003 1000 Sediment 6.57 3.89e+004 0 Persistence Time: 8.7e+003 hr
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