Try beta.chemspider
- Charge
(6-Ethyl-2-oxo-1,2-dihydro-3-quinolinyl)-N-(4-fluorobenzyl)-N-(2-furylmethyl)methanaminium
O=C/1Nc4ccc(cc4\C=C\1C[NH+](Cc2ccc(F)cc2)Cc3occc3)CC
InChI=1S/C24H23FN2O2/c1-2-17-7-10-23-19(12-17)13-20(24(28)26-23)15-27(16-22-4-3-11-29-22)14-18-5-8-21(25)9-6-18/h3-13H,2,14-16H2,1H3,(H,26,28)/p+1
XMDKAEAJDIBFBZ-UHFFFAOYSA-O
CSID:5342329, http://www.chemspider.com/Chemical-Structure.5342329.html (accessed 12:29, Jun 15, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.20 (Adapted Stein & Brown method) Melting Pt (deg C): 234.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.46E-012 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 0.1556 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.124E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -12.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1888 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5455 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1468 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4192 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0245 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): 2.29E-007 Pa (1.72E-009 mm Hg) Log Koa (Koawin est ): 17.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.1 Octanol/air (Koa) model: 1.32E+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 = 276.0476 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.898 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.448E+006 Log Koc: 6.161 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 = 3.225 (BCF = 1678) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 5.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.023E+011 hours (8.427E+009 days) Half-Life from Model Lake : 2.206E+012 hours (9.194E+010 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 6.44e-006 0.636 1000 Water 2.73 4.32e+003 1000 Soil 80.8 8.64e+003 1000 Sediment 16.5 3.89e+004 0 Persistence Time: 9.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight