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1-[2-(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)-2-oxoethyl]-2-methylpyridinium
O=C(c2c(n(c1ccccc1)c(c2)C)C)C[n+]3ccccc3C
InChI=1S/C20H21N2O/c1-15-9-7-8-12-21(15)14-20(23)19-13-16(2)22(17(19)3)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3/q+1
YLTOQESHLFCWDA-UHFFFAOYSA-N
CSID:7011491, http://www.chemspider.com/Chemical-Structure.7011491.html (accessed 07:17, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.58 (Adapted Stein & Brown method) Melting Pt (deg C): 175.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-008 (Modified Grain method) Subcooled liquid VP: 9.98E-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): 1.689 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.543E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -11.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9011 Biowin2 (Non-Linear Model) : 0.8519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2993 (weeks-months) Biowin4 (Primary Survey Model) : 3.1842 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1773 Biowin6 (MITI Non-Linear Model): 0.0519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3813 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): 0.000133 Pa (9.98E-007 mm Hg) Log Koa (Koawin est ): 15.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 1.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.643 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.8409 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.839E+005 Log Koc: 5.265 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 = 1.913 (BCF = 81.87) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 1.65E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.201E+009 hours (2.584E+008 days) Half-Life from Model Lake : 6.765E+010 hours (2.819E+009 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 2.34e-006 1.67 1000 Water 10.1 900 1000 Soil 82.7 1.8e+003 1000 Sediment 7.21 8.1e+003 0 Persistence Time: 1.98e+003 hr
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