N'-Benzyl-N,N-dibutyl-1,3-propanediamine
N(CCCN(CCCC)CCCC)Cc1ccccc1 CopyCopied
InChI=1S/C18H32N2/c1-3-5-14-20(15-6-4-2)16-10-13-19-17-18-11-8-7-9-12-18/h7-9,11-12,19H,3-6,10,13-17H2,1-2H3 CopyCopied
VAIOMHFIIFJUGN-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.71 (Adapted Stein & Brown method) Melting Pt (deg C): 113.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-005 (Modified Grain method) Subcooled liquid VP: 8.19E-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): 17.57 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.277E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -6.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9094 Biowin2 (Non-Linear Model) : 0.9694 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9765 (weeks ) Biowin4 (Primary Survey Model) : 3.7472 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2691 Biowin6 (MITI Non-Linear Model): 0.0998 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8885 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): 0.0109 Pa (8.19E-005 mm Hg) Log Koa (Koawin est ): 11.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000275 Octanol/air (Koa) model: 0.0438 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00983 Mackay model : 0.0215 Octanol/air (Koa) model: 0.778 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.1387 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.767E+005 Log Koc: 5.247 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 = 1.896 (BCF = 78.7) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 6.42E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516E+005 hours (6318 days) Half-Life from Model Lake : 1.654E+006 hours (6.893E+004 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.056 1.34 1000 Water 17.4 360 1000 Soil 72.9 720 1000 Sediment 9.68 3.24e+003 0 Persistence Time: 654 hr
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