2-(3,4-Dimethoxyphenyl)-N-(2,4-dimethylbenzyl)ethanamine
Cc1ccc(c(c1)C)CNCCc2ccc(c(c2)OC)OC
InChI=1S/C19H25NO2/c1-14-5-7-17(15(2)11-14)13-20-10-9-16-6-8-18(21-3)19(12-16)22-4/h5-8,11-12,20H,9-10,13H2,1-4H3
LZLZCIQFEUCNHX-UHFFFAOYSA-N
CSID:1511007, http://www.chemspider.com/Chemical-Structure.1511007.html (accessed 09:42, Mar 28, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.66 (Adapted Stein & Brown method) Melting Pt (deg C): 146.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-007 (Modified Grain method) Subcooled liquid VP: 9.48E-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): 29.52 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.380E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -7.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1867 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2211 (months ) Biowin4 (Primary Survey Model) : 3.4077 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3162 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2090 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): 0.00126 Pa (9.48E-006 mm Hg) Log Koa (Koawin est ): 11.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00237 Octanol/air (Koa) model: 0.174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.079 Mackay model : 0.16 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.8611 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.539E+004 Log Koc: 4.743 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 = 2.573 (BCF = 374.4) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 6.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.653E+006 hours (6.886E+004 days) Half-Life from Model Lake : 1.803E+007 hours (7.512E+005 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.00289 1.74 1000 Water 8.43 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.62 1.3e+004 0 Persistence Time: 2.86e+003 hr
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