Try beta.chemspider
N-(4-Methoxybenzyl)-N',N'-dimethyl-N-(2-pyrimidinyl)-1,2-ethanediamine
CN(C)CCN(Cc1ccc(cc1)OC)c2ncccn2
InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
GULNIHOSWFYMRN-UHFFFAOYSA-N
CSID:5258, http://www.chemspider.com/Chemical-Structure.5258.html (accessed 15:26, Apr 26, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.75 (Adapted Stein & Brown method) Melting Pt (deg C): 147.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 2144 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1145.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.828E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -7.674 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3326 Biowin2 (Non-Linear Model) : 0.0371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9986 (months ) Biowin4 (Primary Survey Model) : 2.9357 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0124 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9977 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): 0.00245 Pa (1.84E-005 mm Hg) Log Koa (Koawin est ): 9.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 0.00167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0423 Mackay model : 0.0891 Octanol/air (Koa) model: 0.118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.8995 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1080 Log Koc: 3.033 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 = 0.963 (BCF = 9.192) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 5.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.913E+006 hours (7.97E+004 days) Half-Life from Model Lake : 2.087E+007 hours (8.694E+005 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 0.00345 1.8 1000 Water 20.2 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 0.0985 1.3e+004 0 Persistence Time: 1.98e+003 hr
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