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1-(2-{[4-(Butoxycarbonyl)phenyl]amino}-2-oxoethyl)-3-hydroxypyridinium
O=C(OCCCC)c1ccc(cc1)NC(=O)C[n+]2cccc(O)c2
InChI=1S/C18H20N2O4/c1-2-3-11-24-18(23)14-6-8-15(9-7-14)19-17(22)13-20-10-4-5-16(21)12-20/h4-10,12H,2-3,11,13H2,1H3,(H-,19,21,22,23)/p+1
HTBXXJPYTRZLPF-UHFFFAOYSA-O
CSID:7066613, http://www.chemspider.com/Chemical-Structure.7066613.html (accessed 07:19, Jul 9, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.49 (Adapted Stein & Brown method) Melting Pt (deg C): 218.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-011 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 9.094 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.148E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -15.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1993 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9120 (weeks ) Biowin4 (Primary Survey Model) : 4.1157 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5306 Biowin6 (MITI Non-Linear Model): 0.3860 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5360 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.03E-007 Pa (1.52E-009 mm Hg) Log Koa (Koawin est ): 18.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.8 Octanol/air (Koa) model: 8.75E+005 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 = 15.7457 E-12 cm3/molecule-sec Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.152 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 : 7646 Log Koc: 3.883 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.966 (BCF = 92.51) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.98E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.367E+013 hours (2.236E+012 days) Half-Life from Model Lake : 5.854E+014 hours (2.439E+013 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 2.91e-007 16.3 1000 Water 16.2 360 1000 Soil 83.2 720 1000 Sediment 0.662 3.24e+003 0 Persistence Time: 784 hr
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