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2-[(2-Benzylphenyl)amino]-N-ethyl-2-oxo-N-(2-thienylmethyl)ethanaminium
O=C(Nc1ccccc1Cc2ccccc2)C[NH+](CC)Cc3sccc3
InChI=1S/C22H24N2OS/c1-2-24(16-20-12-8-14-26-20)17-22(25)23-21-13-7-6-11-19(21)15-18-9-4-3-5-10-18/h3-14H,2,15-17H2,1H3,(H,23,25)/p+1
HQMSGVIDFSNVNA-UHFFFAOYSA-O
CSID:7012221, http://www.chemspider.com/Chemical-Structure.7012221.html (accessed 14:50, May 21, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.66 (Adapted Stein & Brown method) Melting Pt (deg C): 230.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 1.352 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.669E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -10.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7617 Biowin2 (Non-Linear Model) : 0.6631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0318 (months ) Biowin4 (Primary Survey Model) : 3.1756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2440 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8903 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): 4.03E-007 Pa (3.02E-009 mm Hg) Log Koa (Koawin est ): 15.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45 Octanol/air (Koa) model: 286 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 = 134.6413 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.953 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 : 2.738E+005 Log Koc: 5.437 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 = 2.522 (BCF = 332.4) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 3.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.526E+009 hours (1.469E+008 days) Half-Life from Model Lake : 3.847E+010 hours (1.603E+009 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.000644 1.91 1000 Water 8.3 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 3.85 1.3e+004 0 Persistence Time: 2.94e+003 hr
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