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1-{2-[(3,4-Diethoxyphenyl)amino]-2-oxoethyl}-4-(3-pentanyl)pyridinium
O=C(Nc1ccc(OCC)c(OCC)c1)C[n+]2ccc(cc2)C(CC)CC
InChI=1S/C22H30N2O3/c1-5-17(6-2)18-11-13-24(14-12-18)16-22(25)23-19-9-10-20(26-7-3)21(15-19)27-8-4/h9-15,17H,5-8,16H2,1-4H3/p+1
RTNIBOYIFXPMQE-UHFFFAOYSA-O
CSID:7169841, http://www.chemspider.com/Chemical-Structure.7169841.html (accessed 20:49, Jun 16, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.00 (Adapted Stein & Brown method) Melting Pt (deg C): 220.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.1353 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.212E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -10.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0993 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1329 (months ) Biowin4 (Primary Survey Model) : 3.6029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4205 Biowin6 (MITI Non-Linear Model): 0.2076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3135 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): 1.44E-006 Pa (1.08E-008 mm Hg) Log Koa (Koawin est ): 16.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: 4.51E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.9437 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.21E+004 Log Koc: 4.717 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 = 3.384 (BCF = 2423) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 2.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.242E+009 hours (1.768E+008 days) Half-Life from Model Lake : 4.628E+010 hours (1.928E+009 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00011 1.86 1000 Water 4.91 1.44e+003 1000 Soil 66.8 2.88e+003 1000 Sediment 28.3 1.3e+004 0 Persistence Time: 3.93e+003 hr
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