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2,4-Dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline
CN(Cc1cc(cc(c1N)Br)Br)C2CCCCC2
InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3
OJGDCBLYJGHCIH-UHFFFAOYSA-N
CSID:2348, http://www.chemspider.com/Chemical-Structure.2348.html (accessed 18:11, Jun 27, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.74 (Adapted Stein & Brown method) Melting Pt (deg C): 152.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-008 (Modified Grain method) MP (exp database): 238 deg C Subcooled liquid VP: 8.43E-006 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): 2.981 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4000 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 114.54 mg/L Wat Sol (Exper. database match) = 4000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.006E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -7.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0912 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7062 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6017 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2436 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3550 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): 0.00112 Pa (8.43E-006 mm Hg) Log Koa (Koawin est ): 12.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00267 Octanol/air (Koa) model: 1.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0879 Mackay model : 0.176 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.4576 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.131 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2166 Log Koc: 3.336 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 = 3.057 (BCF = 1140) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 3.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.772E+006 hours (1.572E+005 days) Half-Life from Model Lake : 4.115E+007 hours (1.715E+006 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.000925 2.26 1000 Water 3.18 4.32e+003 1000 Soil 85 8.64e+003 1000 Sediment 11.8 3.89e+004 0 Persistence Time: 8.89e+003 hr
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