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2-(4-Bromo-2,5-dimethoxyphenyl)-N-ethylethanamine
CCNCCC1=CC(=C(C=C1OC)Br)OC
InChI=1S/C12H18BrNO2/c1-4-14-6-5-9-7-12(16-3)10(13)8-11(9)15-2/h7-8,14H,4-6H2,1-3H3
FTXAZQUDSNEXMB-UHFFFAOYSA-N
CSID:8554782, http://www.chemspider.com/Chemical-Structure.8554782.html (accessed 22:40, Jun 15, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.04 (Adapted Stein & Brown method) Melting Pt (deg C): 103.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-005 (Modified Grain method) Subcooled liquid VP: 0.00035 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): 203.1 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 185.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-009 atm-m3/mole Group Method: 1.51E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.124E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -6.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9723 Biowin2 (Non-Linear Model) : 0.9684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2597 (weeks-months) Biowin4 (Primary Survey Model) : 3.4074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5061 Biowin6 (MITI Non-Linear Model): 0.2895 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8700 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): 0.0467 Pa (0.00035 mm Hg) Log Koa (Koawin est ): 10.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43E-005 Octanol/air (Koa) model: 0.00407 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00232 Mackay model : 0.00512 Octanol/air (Koa) model: 0.246 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6115 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00372 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1568 Log Koc: 3.195 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 = 1.877 (BCF = 75.32) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.51E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6584 hours (274.3 days) Half-Life from Model Lake : 7.197E+004 hours (2999 days) Removal In Wastewater Treatment: Total removal: 10.05 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.104 2.58 1000 Water 17.9 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.91 8.1e+003 0 Persistence Time: 1.09e+003 hr
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