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N-[(1-Ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine
CCn1cc(c(n1)C)CNCCc2cccc(c2)OC
InChI=1S/C16H23N3O/c1-4-19-12-15(13(2)18-19)11-17-9-8-14-6-5-7-16(10-14)20-3/h5-7,10,12,17H,4,8-9,11H2,1-3H3
AJHXCRVEROLDPZ-UHFFFAOYSA-N
CSID:21266991, http://www.chemspider.com/Chemical-Structure.21266991.html (accessed 03:36, May 4, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.75 (Adapted Stein & Brown method) Melting Pt (deg C): 143.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-006 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 608.9 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.625E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -8.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0125 Biowin2 (Non-Linear Model) : 0.9744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4117 (weeks-months) Biowin4 (Primary Survey Model) : 3.4367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1982 Biowin6 (MITI Non-Linear Model): 0.0589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1062 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): 0.00307 Pa (2.3E-005 mm Hg) Log Koa (Koawin est ): 11.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000978 Octanol/air (Koa) model: 0.0256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0341 Mackay model : 0.0726 Octanol/air (Koa) model: 0.672 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.6788 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8655 Log Koc: 3.937 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 = 1.523 (BCF = 33.38) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.82E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.319E+006 hours (2.216E+005 days) Half-Life from Model Lake : 5.803E+007 hours (2.418E+006 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.00143 1.03 1000 Water 13.5 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.242 8.1e+003 0 Persistence Time: 1.72e+003 hr
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