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1-(3-Bromo-5-ethoxy-4-methoxyphenyl)-N-(2-chlorobenzyl)methanamine
CCOc1cc(cc(c1OC)Br)CNCc2ccccc2Cl
InChI=1S/C17H19BrClNO2/c1-3-22-16-9-12(8-14(18)17(16)21-2)10-20-11-13-6-4-5-7-15(13)19/h4-9,20H,3,10-11H2,1-2H3
WVDIHVAVYUCFES-UHFFFAOYSA-N
CSID:3904665, http://www.chemspider.com/Chemical-Structure.3904665.html (accessed 01:24, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.86 (Adapted Stein & Brown method) Melting Pt (deg C): 166.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-008 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 2.468 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.546E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -8.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6893 Biowin2 (Non-Linear Model) : 0.3680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9146 (months ) Biowin4 (Primary Survey Model) : 3.1714 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1525 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2467 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): 0.000289 Pa (2.17E-006 mm Hg) Log Koa (Koawin est ): 13.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: 3.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.453 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1429 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.654E+004 Log Koc: 4.752 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 = 3.083 (BCF = 1212) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.707E+006 hours (3.211E+005 days) Half-Life from Model Lake : 8.408E+007 hours (3.503E+006 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000864 2.17 1000 Water 6.55 1.44e+003 1000 Soil 77.1 2.88e+003 1000 Sediment 16.4 1.3e+004 0 Persistence Time: 3.36e+003 hr
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