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N-[4-(Benzyloxy)-3-bromo-5-methoxybenzyl]-2-(1H-indol-3-yl)ethanamine
COc1cc(cc(c1OCc2ccccc2)Br)CNCCc3c[nH]c4c3cccc4
InChI=1S/C25H25BrN2O2/c1-29-24-14-19(13-22(26)25(24)30-17-18-7-3-2-4-8-18)15-27-12-11-20-16-28-23-10-6-5-9-21(20)23/h2-10,13-14,16,27-28H,11-12,15,17H2,1H3
GYPZNXFWTKUMRH-UHFFFAOYSA-N
CSID:3907467, http://www.chemspider.com/Chemical-Structure.3907467.html (accessed 08:37, Apr 24, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.10 (Adapted Stein & Brown method) Melting Pt (deg C): 246.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-012 (Modified Grain method) Subcooled liquid VP: 3.92E-010 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): 0.1701 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.616E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -12.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.644 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0161 Biowin2 (Non-Linear Model) : 0.9373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8901 (months ) Biowin4 (Primary Survey Model) : 3.1567 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1005 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2524 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): 5.23E-008 Pa (3.92E-010 mm Hg) Log Koa (Koawin est ): 18.644 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 57.4 Octanol/air (Koa) model: 1.08E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.9875 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.770 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.454E+006 Log Koc: 6.927 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 = 3.676 (BCF = 4738) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 2.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.748E+011 hours (1.978E+010 days) Half-Life from Model Lake : 5.18E+012 hours (2.158E+011 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 2.92e-005 0.792 1000 Water 3.36 1.44e+003 1000 Soil 56.6 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 4.64e+003 hr
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