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4-[2-Amino-3-cyano-4-(3-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]-3-thia-1-azatricyclo[5.2.2.0~2,6~]undeca-2(6),4-diene-5-carbonitrile
c1cc(cc(c1)[N+](=O)[O-])C2C(=C(N(C3=C2C(=O)CCC3)c4c(c5c(s4)N6CCC5CC6)C#N)N)C#N
InChI=1S/C26H22N6O3S/c27-12-17-21(15-3-1-4-16(11-15)32(34)35)23-19(5-2-6-20(23)33)31(24(17)29)25-18(13-28)22-14-7-9-30(10-8-14)26(22)36-25/h1,3-4,11,14,21H,2,5-10,29H2
DFGFNQURKCAVHE-UHFFFAOYSA-N
CSID:4462130, http://www.chemspider.com/Chemical-Structure.4462130.html (accessed 02:42, May 18, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.45 (Adapted Stein & Brown method) Melting Pt (deg C): 312.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-017 (Modified Grain method) Subcooled liquid VP: 6.84E-014 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): 96.18 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47880 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.735E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -14.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6240 Biowin2 (Non-Linear Model) : 0.3768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1806 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2662 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6604 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0060 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): 9.12E-012 Pa (6.84E-014 mm Hg) Log Koa (Koawin est ): 16.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29E+005 Octanol/air (Koa) model: 4.15E+003 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 = 261.4762 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.452 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.596875 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.199 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 : 1.769E+006 Log Koc: 6.248 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 = 0.413 (BCF = 2.587) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 4.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.204E+013 hours (1.335E+012 days) Half-Life from Model Lake : 3.495E+014 hours (1.456E+013 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.00676 0.751 1000 Water 40 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.74e+003 hr
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