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3-({2-[(2-Isopropyl-6-methylphenyl)amino]-2-oxoethoxy}carbonyl)-2-(1-pyrrolidinyl)pyridinium
O=C(Nc1c(cccc1C(C)C)C)COC(=O)c2ccc[nH+]c2N3CCCC3
InChI=1S/C22H27N3O3/c1-15(2)17-9-6-8-16(3)20(17)24-19(26)14-28-22(27)18-10-7-11-23-21(18)25-12-4-5-13-25/h6-11,15H,4-5,12-14H2,1-3H3,(H,24,26)/p+1
WHBLOMVDCCJYRU-UHFFFAOYSA-O
CSID:7069874, http://www.chemspider.com/Chemical-Structure.7069874.html (accessed 06:17, Jun 17, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.16 (Adapted Stein & Brown method) Melting Pt (deg C): 231.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-011 (Modified Grain method) Subcooled liquid VP: 2.61E-009 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): 0.1119 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9425 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.043E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -13.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.864 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6998 Biowin2 (Non-Linear Model) : 0.8397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8235 (months ) Biowin4 (Primary Survey Model) : 3.2879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1394 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6327 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): 3.48E-007 Pa (2.61E-009 mm Hg) Log Koa (Koawin est ): 18.864 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62 Octanol/air (Koa) model: 1.79E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.3220 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.771 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.362E+004 Log Koc: 4.640 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 = 3.404 (BCF = 2533) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 7.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.599E+012 hours (6.664E+010 days) Half-Life from Model Lake : 1.745E+013 hours (7.27E+011 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 1.28e-006 5.54 1000 Water 4.77 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 29.2 1.3e+004 0 Persistence Time: 3.98e+003 hr
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