2-(3,4-Dimethoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]ethanamine
Cn1cc(cn1)CNCCc2ccc(c(c2)OC)OC
InChI=1S/C15H21N3O2/c1-18-11-13(10-17-18)9-16-7-6-12-4-5-14(19-2)15(8-12)20-3/h4-5,8,10-11,16H,6-7,9H2,1-3H3
VERBIGHHZHOEEN-UHFFFAOYSA-N
CSID:12551298, http://www.chemspider.com/Chemical-Structure.12551298.html (accessed 11:08, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.20 (Adapted Stein & Brown method) Melting Pt (deg C): 145.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-006 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 1.077e+004 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 724.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.508E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -9.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0888 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4240 (weeks-months) Biowin4 (Primary Survey Model) : 3.5795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2971 Biowin6 (MITI Non-Linear Model): 0.0977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5504 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): 0.00299 Pa (2.24E-005 mm Hg) Log Koa (Koawin est ): 10.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.001 Octanol/air (Koa) model: 0.021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.035 Mackay model : 0.0744 Octanol/air (Koa) model: 0.627 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.9899 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1969 Log Koc: 3.294 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 = 0.388 (BCF = 2.445) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 7.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.32E+008 hours (5.5E+006 days) Half-Life from Model Lake : 1.44E+009 hours (6E+007 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 9.04e-005 1.16 1000 Water 34.6 900 1000 Soil 65.3 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.16e+003 hr
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