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1-[(2R)-1-(Allylamino)-3-(4-methyl-3-nitrophenyl)-3-oxo-1-thioxo-2-propanyl]pyridinium
S=C(NC\C=C)[C@H]([n+]1ccccc1)C(=O)c2ccc(c([N+]([O-])=O)c2)C
InChI=1S/C18H17N3O3S/c1-3-9-19-18(25)16(20-10-5-4-6-11-20)17(22)14-8-7-13(2)15(12-14)21(23)24/h3-8,10-12,16H,1,9H2,2H3/p+1/t16-/m1/s1
ZCESBCJBPWLPNV-MRXNPFEDSA-O
CSID:7008584, http://www.chemspider.com/Chemical-Structure.7008584.html (accessed 12:04, Apr 26, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.70 (Adapted Stein & Brown method) Melting Pt (deg C): 206.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-010 (Modified Grain method) Subcooled liquid VP: 5.61E-008 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): 1.815 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 374.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.716E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -12.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5445 Biowin2 (Non-Linear Model) : 0.1486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0904 (months ) Biowin4 (Primary Survey Model) : 3.3398 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1669 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8334 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): 7.48E-006 Pa (5.61E-008 mm Hg) Log Koa (Koawin est ): 15.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.401 Octanol/air (Koa) model: 1.19E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.6018 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.276 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7490 Log Koc: 3.874 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 = 1.259 (BCF = 18.16) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 2.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.024E+010 hours (2.093E+009 days) Half-Life from Model Lake : 5.481E+011 hours (2.284E+010 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 2.37e-006 2.3 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.86e+003 hr
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