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N-(4-Bromobenzyl)-N-methyl-2-{[2-(methylamino)-2-oxoethyl]amino}-2-oxoethanaminium
Brc1ccc(cc1)C[NH+](CC(=O)NCC(=O)NC)C
InChI=1S/C13H18BrN3O2/c1-15-12(18)7-16-13(19)9-17(2)8-10-3-5-11(14)6-4-10/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)/p+1
VBDYTGVNPCOKEL-UHFFFAOYSA-O
CSID:6836898, http://www.chemspider.com/Chemical-Structure.6836898.html (accessed 06:16, Jun 1, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.17 (Adapted Stein & Brown method) Melting Pt (deg C): 213.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-010 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 2202 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.668E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -11.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6960 Biowin2 (Non-Linear Model) : 0.4576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9746 (months ) Biowin4 (Primary Survey Model) : 3.3436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1477 Biowin6 (MITI Non-Linear Model): 0.0369 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8707 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): 3.23E-006 Pa (2.42E-008 mm Hg) Log Koa (Koawin est ): 12.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.93 Octanol/air (Koa) model: 0.349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.3907 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.305 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1477 Log Koc: 3.169 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 = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 8.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+010 hours (5.364E+008 days) Half-Life from Model Lake : 1.404E+011 hours (5.851E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.81e-005 2.61 1000 Water 46.2 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.23e+003 hr
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