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3-{[2-(3,4-Dihydroxyphenyl)ethyl]carbamoyl}-1-methylpyridinium
C[n+]1cccc(c1)C(=O)NCCc2ccc(c(c2)O)O
InChI=1S/C15H16N2O3/c1-17-8-2-3-12(10-17)15(20)16-7-6-11-4-5-13(18)14(19)9-11/h2-5,8-10H,6-7H2,1H3,(H2-,16,18,19,20)/p+1
RXHNGWIERFWDGX-UHFFFAOYSA-O
CSID:14154695, http://www.chemspider.com/Chemical-Structure.14154695.html (accessed 23:31, May 20, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.34 (Adapted Stein & Brown method) Melting Pt (deg C): 206.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-011 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 1926 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1381.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.025E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -17.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1139 Biowin2 (Non-Linear Model) : 0.9854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5789 (weeks-months) Biowin4 (Primary Survey Model) : 3.6697 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2058 Biowin6 (MITI Non-Linear Model): 0.0881 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4137 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): 1.81E-007 Pa (1.36E-009 mm Hg) Log Koa (Koawin est ): 18.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.5 Octanol/air (Koa) model: 2.42E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.1234 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.857 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.408E+004 Log Koc: 4.382 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 = 0.687 (BCF = 4.864) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 1.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.165E+015 hours (2.569E+014 days) Half-Life from Model Lake : 6.726E+016 hours (2.802E+015 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 1.44e-009 3.71 1000 Water 26.9 900 1000 Soil 73 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.32e+003 hr
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