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2-[(3-Bromophenyl)amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-oxoethanaminium
Brc1cc(NC(=O)C[NH+](CC(=O)N(C)C)C)ccc1
InChI=1S/C13H18BrN3O2/c1-16(2)13(19)9-17(3)8-12(18)15-11-6-4-5-10(14)7-11/h4-7H,8-9H2,1-3H3,(H,15,18)/p+1
BKPOZRAOWBCCFP-UHFFFAOYSA-O
CSID:7005889, http://www.chemspider.com/Chemical-Structure.7005889.html (accessed 11:47, Jun 12, 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): 461.66 (Adapted Stein & Brown method) Melting Pt (deg C): 194.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-009 (Modified Grain method) Subcooled liquid VP: 2.52E-007 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): 2206 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8596e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.124E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -10.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.318 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) : 0.2039 Biowin6 (MITI Non-Linear Model): 0.0424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9430 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): 3.36E-005 Pa (2.52E-007 mm Hg) Log Koa (Koawin est ): 11.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0893 Octanol/air (Koa) model: 0.0511 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 0.803 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2256 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 211.2 Log Koc: 2.325 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: 5.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.884E+009 hours (7.85E+007 days) Half-Life from Model Lake : 2.055E+010 hours (8.564E+008 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 3.47e-005 2.46 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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