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2-{[2-(Benzyloxy)-5-bromobenzyl]amino}-1-phenylethanol
c1ccc(cc1)COc2ccc(cc2CNCC(c3ccccc3)O)Br
InChI=1S/C22H22BrNO2/c23-20-11-12-22(26-16-17-7-3-1-4-8-17)19(13-20)14-24-15-21(25)18-9-5-2-6-10-18/h1-13,21,24-25H,14-16H2
CNTNIJKAPDNBKV-UHFFFAOYSA-N
CSID:3909771, http://www.chemspider.com/Chemical-Structure.3909771.html (accessed 22:58, May 13, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.37 (Adapted Stein & Brown method) Melting Pt (deg C): 211.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-012 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 2.785 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5645 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.227E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -12.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1416 Biowin2 (Non-Linear Model) : 0.9721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3223 (weeks-months) Biowin4 (Primary Survey Model) : 3.3590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0770 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5643 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): 2.79E-008 Pa (2.09E-010 mm Hg) Log Koa (Koawin est ): 17.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 2.68E+004 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 = 113.5393 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.130 Hrs 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 : 9.467E+004 Log Koc: 4.976 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 = 2.232 (BCF = 170.6) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.189E+011 hours (4.954E+009 days) Half-Life from Model Lake : 1.297E+012 hours (5.404E+010 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.000392 2.26 1000 Water 9.59 900 1000 Soil 80.3 1.8e+003 1000 Sediment 10.1 8.1e+003 0 Persistence Time: 2.04e+003 hr
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