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N-(3,5-Dibromo-4-ethoxybenzyl)-2-propen-1-amine
CCOc1c(cc(cc1Br)CNCC=C)Br
InChI=1S/C12H15Br2NO/c1-3-5-15-8-9-6-10(13)12(16-4-2)11(14)7-9/h3,6-7,15H,1,4-5,8H2,2H3
NEDZEQAMGTZSEO-UHFFFAOYSA-N
CSID:11870453, http://www.chemspider.com/Chemical-Structure.11870453.html (accessed 14:53, Jun 14, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.40 (Adapted Stein & Brown method) Melting Pt (deg C): 120.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-005 (Modified Grain method) Subcooled liquid VP: 0.000129 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): 5.804 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -6.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6464 Biowin2 (Non-Linear Model) : 0.1250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1221 (months ) Biowin4 (Primary Survey Model) : 3.1575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3143 Biowin6 (MITI Non-Linear Model): 0.0810 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7450 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): 0.0172 Pa (0.000129 mm Hg) Log Koa (Koawin est ): 10.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000174 Octanol/air (Koa) model: 0.0147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00626 Mackay model : 0.0138 Octanol/air (Koa) model: 0.54 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.5066 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.121 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6580 Log Koc: 3.818 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 = 2.944 (BCF = 879.9) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.972E+004 hours (2072 days) Half-Life from Model Lake : 5.426E+005 hours (2.261E+004 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.0318 2.04 1000 Water 9.45 1.44e+003 1000 Soil 74.7 2.88e+003 1000 Sediment 15.8 1.3e+004 0 Persistence Time: 2.26e+003 hr
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