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N,N-Diethyl-N'-isobutyl-N'-(1-naphthylmethyl)-1,2-ethanediamine
CCN(CC)CCN(Cc1cccc2c1cccc2)CC(C)C
InChI=1S/C21H32N2/c1-5-22(6-2)14-15-23(16-18(3)4)17-20-12-9-11-19-10-7-8-13-21(19)20/h7-13,18H,5-6,14-17H2,1-4H3
GYCYZBKSGOTMEO-UHFFFAOYSA-N
CSID:178917, http://www.chemspider.com/Chemical-Structure.178917.html (accessed 23:01, Apr 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.60 (Adapted Stein & Brown method) Melting Pt (deg C): 138.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.78E-007 (Modified Grain method) Subcooled liquid VP: 8.04E-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): 5.655 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.203E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -7.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1883 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9990 (months ) Biowin4 (Primary Survey Model) : 2.8209 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1873 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3432 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): 0.00107 Pa (8.04E-006 mm Hg) Log Koa (Koawin est ): 12.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0028 Octanol/air (Koa) model: 0.769 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0918 Mackay model : 0.183 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.8387 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.29E+005 Log Koc: 5.799 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 = 3.151 (BCF = 1417) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 7.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.325E+006 hours (5.522E+004 days) Half-Life from Model Lake : 1.446E+007 hours (6.024E+005 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.00295 1.04 1000 Water 6.52 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 19.9 1.3e+004 0 Persistence Time: 3.24e+003 hr
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