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1-(2-{[2-(3,4-Diethoxyphenyl)ethyl]amino}-2-oxoethyl)-5-ethyl-2-methylpyridinium
O=C(NCCc1ccc(OCC)c(OCC)c1)C[n+]2cc(ccc2C)CC
InChI=1S/C22H30N2O3/c1-5-18-9-8-17(4)24(15-18)16-22(25)23-13-12-19-10-11-20(26-6-2)21(14-19)27-7-3/h8-11,14-15H,5-7,12-13,16H2,1-4H3/p+1
MMOLLTBXSRGFBU-UHFFFAOYSA-O
CSID:7153320, http://www.chemspider.com/Chemical-Structure.7153320.html (accessed 21:21, Jun 1, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.99 (Adapted Stein & Brown method) Melting Pt (deg C): 223.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.39E-011 (Modified Grain method) Subcooled liquid VP: 7.16E-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): 0.3276 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4802 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.042E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -11.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2087 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9832 (months ) Biowin4 (Primary Survey Model) : 3.4658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3023 Biowin6 (MITI Non-Linear Model): 0.1079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6984 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): 9.55E-007 Pa (7.16E-009 mm Hg) Log Koa (Koawin est ): 16.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.14 Octanol/air (Koa) model: 7.93E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.0414 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.757 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.236E+005 Log Koc: 5.349 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 = 3.038 (BCF = 1092) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 5.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.105E+010 hours (8.772E+008 days) Half-Life from Model Lake : 2.297E+011 hours (9.57E+009 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 4.01e-005 3.51 1000 Water 6.7 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 14.7 1.3e+004 0 Persistence Time: 3.34e+003 hr
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