Try beta.chemspider
N-Benzyl-2-(4-bromo-2,5-dimethoxyphenyl)ethanamine
COC1=CC(=C(C=C1CCNCC2=CC=CC=C2)OC)Br
InChI=1S/C17H20BrNO2/c1-20-16-11-15(18)17(21-2)10-14(16)8-9-19-12-13-6-4-3-5-7-13/h3-7,10-11,19H,8-9,12H2,1-2H3
XXLRSXIQVKHKPM-UHFFFAOYSA-N
CSID:8535936, http://www.chemspider.com/Chemical-Structure.8535936.html (accessed 22:30, May 21, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.16 (Adapted Stein & Brown method) Melting Pt (deg C): 149.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-007 (Modified Grain method) Subcooled liquid VP: 6.23E-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): 7.97 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.954E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -8.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0709 Biowin2 (Non-Linear Model) : 0.9871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1445 (months ) Biowin4 (Primary Survey Model) : 3.3228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2570 Biowin6 (MITI Non-Linear Model): 0.0652 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6573 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): 0.000831 Pa (6.23E-006 mm Hg) Log Koa (Koawin est ): 12.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00361 Octanol/air (Koa) model: 1.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.115 Mackay model : 0.224 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2892 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): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.42E+004 Log Koc: 4.534 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 = 2.814 (BCF = 651.2) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.451E+006 hours (2.271E+005 days) Half-Life from Model Lake : 5.947E+007 hours (2.478E+006 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.000997 2.46 1000 Water 7.6 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 8.63 1.3e+004 0 Persistence Time: 3.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight