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N-(2-Bromo-4,5-dimethoxybenzyl)-2-(2-methoxyphenyl)ethanamine
COc1ccccc1CCNCc2cc(c(cc2Br)OC)OC
InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-13(16)8-9-20-12-14-10-17(22-2)18(23-3)11-15(14)19/h4-7,10-11,20H,8-9,12H2,1-3H3
KUZUVNLQVNHZNT-UHFFFAOYSA-N
CSID:1618132, http://www.chemspider.com/Chemical-Structure.1618132.html (accessed 04:36, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.81 (Adapted Stein & Brown method) Melting Pt (deg C): 169.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-008 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 12.33 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.135E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -9.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0604 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9980 (months ) Biowin4 (Primary Survey Model) : 3.3517 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3551 Biowin6 (MITI Non-Linear Model): 0.0905 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6330 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): 0.000219 Pa (1.64E-006 mm Hg) Log Koa (Koawin est ): 13.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0137 Octanol/air (Koa) model: 6.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.331 Mackay model : 0.523 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.4725 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.092E+005 Log Koc: 5.038 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 = 2.478 (BCF = 300.7) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 1.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.594E+007 hours (3.998E+006 days) Half-Life from Model Lake : 1.047E+009 hours (4.361E+007 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 8.96e-005 2.03 1000 Water 8.33 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.42 1.3e+004 0 Persistence Time: 2.95e+003 hr
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