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N-(3-Aminopropyl)-N-dodecyl-1,3-propanediamine
CCCCCCCCCCCCN(CCCN)CCCN
InChI=1S/C18H41N3/c1-2-3-4-5-6-7-8-9-10-11-16-21(17-12-14-19)18-13-15-20/h2-20H2,1H3
NYNKJVPRTLBJNQ-UHFFFAOYSA-N
CSID:67940, http://www.chemspider.com/Chemical-Structure.67940.html (accessed 17:49, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.02 (Adapted Stein & Brown method) Melting Pt (deg C): 137.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-006 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 19.42 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-011 atm-m3/mole Group Method: 5.87E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.024E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -8.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.415 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8158 Biowin2 (Non-Linear Model) : 0.6447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6296 (weeks-months) Biowin4 (Primary Survey Model) : 3.4832 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6432 Biowin6 (MITI Non-Linear Model): 0.4477 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1603 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): 0.00271 Pa (2.03E-005 mm Hg) Log Koa (Koawin est ): 13.415 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00111 Octanol/air (Koa) model: 6.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0385 Mackay model : 0.0814 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.2798 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.720 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.06 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.189E+005 Log Koc: 5.504 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 = 1.737 (BCF = 54.52) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 5.87E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.726E+008 hours (7.193E+006 days) Half-Life from Model Lake : 1.883E+009 hours (7.847E+007 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 4.24e-005 1.44 1000 Water 10.1 900 1000 Soil 83 1.8e+003 1000 Sediment 6.92 8.1e+003 0 Persistence Time: 1.98e+003 hr
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