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N-(3,4-Dimethoxybenzyl)-3-(4-methoxyphenyl)-4-methyl-1-pentanamine
CC(C)C(CCNCc1ccc(c(c1)OC)OC)c2ccc(cc2)OC
InChI=1S/C22H31NO3/c1-16(2)20(18-7-9-19(24-3)10-8-18)12-13-23-15-17-6-11-21(25-4)22(14-17)26-5/h6-11,14,16,20,23H,12-13,15H2,1-5H3
XABPPFYKVVQMGX-UHFFFAOYSA-N
CSID:2696851, http://www.chemspider.com/Chemical-Structure.2696851.html (accessed 07:30, Apr 25, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.54 (Adapted Stein & Brown method) Melting Pt (deg C): 164.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-008 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 1.769 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.457E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -8.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1816 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1844 (months ) Biowin4 (Primary Survey Model) : 3.5381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3099 Biowin6 (MITI Non-Linear Model): 0.0931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2790 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): 0.000199 Pa (1.49E-006 mm Hg) Log Koa (Koawin est ): 13.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0151 Octanol/air (Koa) model: 12.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.353 Mackay model : 0.547 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.0263 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.019E+005 Log Koc: 5.780 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 = 3.364 (BCF = 2310) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 9.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.197E+007 hours (4.987E+005 days) Half-Life from Model Lake : 1.306E+008 hours (5.44E+006 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 0.000535 1.57 1000 Water 5.02 1.44e+003 1000 Soil 67.2 2.88e+003 1000 Sediment 27.8 1.3e+004 0 Persistence Time: 3.86e+003 hr
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