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N-Benzyl-1-(2,4-dimethoxyphenyl)methanamine
COc1ccc(c(c1)OC)CNCc2ccccc2
InChI=1S/C16H19NO2/c1-18-15-9-8-14(16(10-15)19-2)12-17-11-13-6-4-3-5-7-13/h3-10,17H,11-12H2,1-2H3
NUNNRGRUURRZRA-UHFFFAOYSA-N
CSID:686296, http://www.chemspider.com/Chemical-Structure.686296.html (accessed 06:17, Jun 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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.86 (Adapted Stein & Brown method) Melting Pt (deg C): 122.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-006 (Modified Grain method) Subcooled liquid VP: 6.53E-005 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): 271.3 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.467 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.674E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -7.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1708 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5607 (weeks-months) Biowin4 (Primary Survey Model) : 3.6789 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3255 Biowin6 (MITI Non-Linear Model): 0.1429 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6503 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): 0.00871 Pa (6.53E-005 mm Hg) Log Koa (Koawin est ): 11.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000345 Octanol/air (Koa) model: 0.0398 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0268 Octanol/air (Koa) model: 0.761 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.0316 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.306 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.121E+004 Log Koc: 4.050 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 = 1.922 (BCF = 83.5) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 3.79E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.478E+006 hours (1.033E+005 days) Half-Life from Model Lake : 2.703E+007 hours (1.126E+006 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.00268 0.91 1000 Water 12.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.698 8.1e+003 0 Persistence Time: 1.75e+003 hr
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