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1-Ethyl-3-{[2-(4-methylphenyl)ethoxy]carbonyl}-4-phenylpyridinium
O=C(OCCc1ccc(cc1)C)c3c(c2ccccc2)cc[n+](c3)CC
InChI=1S/C23H24NO2/c1-3-24-15-13-21(20-7-5-4-6-8-20)22(17-24)23(25)26-16-14-19-11-9-18(2)10-12-19/h4-13,15,17H,3,14,16H2,1-2H3/q+1
XKRGTIBECSTMBJ-UHFFFAOYSA-N
CSID:8871160, http://www.chemspider.com/Chemical-Structure.8871160.html (accessed 09:28, Jun 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.04 (Adapted Stein & Brown method) Melting Pt (deg C): 183.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.64E-009 (Modified Grain method) Subcooled liquid VP: 1.65E-007 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): 0.03378 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.912E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -6.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9942 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4461 (weeks-months) Biowin4 (Primary Survey Model) : 3.4447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2088 Biowin6 (MITI Non-Linear Model): 0.0740 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4402 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): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 12.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 0.794 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.0209 E-12 cm3/molecule-sec Half-Life = 0.763 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.124E+006 Log Koc: 6.051 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.656E-002 L/mol-sec Kb Half-Life at pH 8: 172.299 days Kb Half-Life at pH 7: 4.717 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.065 (BCF = 1.161e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 1.17E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.314E+004 hours (3881 days) Half-Life from Model Lake : 1.016E+006 hours (4.234E+004 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.105 18.3 1000 Water 3 900 1000 Soil 40.9 1.8e+003 1000 Sediment 56 8.1e+003 0 Persistence Time: 3.13e+003 hr
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