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N-(4-{[(4-Ethoxy-3-methoxybenzoyl)amino]methyl}benzyl)-N-ethylethanaminium
O=C(c1cc(OC)c(OCC)cc1)NCc2ccc(cc2)C[NH+](CC)CC
InChI=1S/C22H30N2O3/c1-5-24(6-2)16-18-10-8-17(9-11-18)15-23-22(25)19-12-13-20(27-7-3)21(14-19)26-4/h8-14H,5-7,15-16H2,1-4H3,(H,23,25)/p+1
ZJOWLVBLNUZXCF-UHFFFAOYSA-O
CSID:7239520, http://www.chemspider.com/Chemical-Structure.7239520.html (accessed 09:20, Jun 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.30 (Adapted Stein & Brown method) Melting Pt (deg C): 221.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-011 (Modified Grain method) Subcooled liquid VP: 9.43E-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): 2.732 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.345E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -13.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8399 Biowin2 (Non-Linear Model) : 0.9378 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9552 (months ) Biowin4 (Primary Survey Model) : 3.3849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1382 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3736 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): 1.26E-006 Pa (9.43E-009 mm Hg) Log Koa (Koawin est ): 16.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39 Octanol/air (Koa) model: 2.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.5850 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.057E+004 Log Koc: 4.608 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 = 2.213 (BCF = 163.4) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.403E+011 hours (2.668E+010 days) Half-Life from Model Lake : 6.985E+012 hours (2.911E+011 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 1.15e-006 1.95 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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