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N-[2-(Benzyloxy)-3-methoxybenzyl]-2-(4-methoxyphenyl)ethanamine
COc1ccc(cc1)CCNCc2cccc(c2OCc3ccccc3)OC
InChI=1S/C24H27NO3/c1-26-22-13-11-19(12-14-22)15-16-25-17-21-9-6-10-23(27-2)24(21)28-18-20-7-4-3-5-8-20/h3-14,25H,15-18H2,1-2H3
KXHGBGABADQNLW-UHFFFAOYSA-N
CSID:3905550, http://www.chemspider.com/Chemical-Structure.3905550.html (accessed 04:23, May 9, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.27 (Adapted Stein & Brown method) Melting Pt (deg C): 199.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method) Subcooled liquid VP: 7.68E-008 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): 2.568 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.186E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -10.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3002 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1622 (months ) Biowin4 (Primary Survey Model) : 3.5141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1899 Biowin6 (MITI Non-Linear Model): 0.0410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3508 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): 1.02E-005 Pa (7.68E-008 mm Hg) Log Koa (Koawin est ): 14.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.293 Octanol/air (Koa) model: 222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.1405 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.658E+006 Log Koc: 6.425 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 = 3.108 (BCF = 1282) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 2.41E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.72E+008 hours (1.967E+007 days) Half-Life from Model Lake : 5.149E+009 hours (2.145E+008 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.000153 1.53 1000 Water 6.36 1.44e+003 1000 Soil 76.2 2.88e+003 1000 Sediment 17.4 1.3e+004 0 Persistence Time: 3.43e+003 hr
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