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2-{2-[(3,4-Diethoxyphenyl)amino]-2-oxoethyl}isoquinolinium
O=C(Nc1ccc(OCC)c(OCC)c1)C[n+]3cc2ccccc2cc3
InChI=1S/C21H22N2O3/c1-3-25-19-10-9-18(13-20(19)26-4-2)22-21(24)15-23-12-11-16-7-5-6-8-17(16)14-23/h5-14H,3-4,15H2,1-2H3/p+1
FIFRGCSUTHXGBX-UHFFFAOYSA-O
CSID:7121625, http://www.chemspider.com/Chemical-Structure.7121625.html (accessed 06:12, Apr 26, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.87 (Adapted Stein & Brown method) Melting Pt (deg C): 229.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-011 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 1.559 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.347E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -12.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0542 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2521 (weeks-months) Biowin4 (Primary Survey Model) : 3.7004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4150 Biowin6 (MITI Non-Linear Model): 0.1737 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4112 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): 4.48E-007 Pa (3.36E-009 mm Hg) Log Koa (Koawin est ): 16.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.7 Octanol/air (Koa) model: 1.25E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.9986 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.137E+004 Log Koc: 4.497 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 = 2.537 (BCF = 344.6) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 7.59E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.446E+011 hours (6.025E+009 days) Half-Life from Model Lake : 1.578E+012 hours (6.573E+010 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 2.17e-005 1.83 1000 Water 10.6 900 1000 Soil 85.4 1.8e+003 1000 Sediment 4 8.1e+003 0 Persistence Time: 1.92e+003 hr
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