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2-[(2-Benzoyl-4-methylphenyl)amino]-N,N-diethyl-2-oxoethanaminium
CC[NH+](CC)CC(=O)Nc1ccc(cc1C(=O)c2ccccc2)C
InChI=1S/C20H24N2O2/c1-4-22(5-2)14-19(23)21-18-12-11-15(3)13-17(18)20(24)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3,(H,21,23)/p+1
IDFBJWJVJSJQER-UHFFFAOYSA-O
CSID:3934072, http://www.chemspider.com/Chemical-Structure.3934072.html (accessed 22:58, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.65 (Adapted Stein & Brown method) Melting Pt (deg C): 209.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-010 (Modified Grain method) Subcooled liquid VP: 3.97E-008 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): 2.526 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 251.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.368E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -11.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7876 Biowin2 (Non-Linear Model) : 0.6886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0979 (months ) Biowin4 (Primary Survey Model) : 3.2112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1628 Biowin6 (MITI Non-Linear Model): 0.0334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1967 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): 5.29E-006 Pa (3.97E-008 mm Hg) Log Koa (Koawin est ): 15.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.567 Octanol/air (Koa) model: 1.98E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.0103 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3579 Log Koc: 3.554 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 = 1.654 (BCF = 45.13) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 4.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.464E+010 hours (1.027E+009 days) Half-Life from Model Lake : 2.688E+011 hours (1.12E+010 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 6.27e-006 2.42 1000 Water 8.29 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.58 1.3e+004 0 Persistence Time: 2.96e+003 hr
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