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N-[3-(Azacyclohexadecan-1-yl)propyl]-1,3-propanediamine
NCCCNCCCN1CCCCCCCCCCCCCCC1
InChI=1S/C21H45N3/c22-16-14-17-23-18-15-21-24-19-12-10-8-6-4-2-1-3-5-7-9-11-13-20-24/h23H,1-22H2
LIGDYVUIULXSSG-UHFFFAOYSA-N
CSID:9177480, http://www.chemspider.com/Chemical-Structure.9177480.html (accessed 15:50, May 19, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.21 (Adapted Stein & Brown method) Melting Pt (deg C): 163.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.46E-008 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 0.8136 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4583.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-011 atm-m3/mole Group Method: 2.87E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.999E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -8.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6883 Biowin2 (Non-Linear Model) : 0.1398 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2427 (months ) Biowin4 (Primary Survey Model) : 3.1563 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2759 Biowin6 (MITI Non-Linear Model): 0.0716 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5285 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): 0.000191 Pa (1.43E-006 mm Hg) Log Koa (Koawin est ): 14.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0157 Octanol/air (Koa) model: 82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.362 Mackay model : 0.557 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.2999 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.669E+006 Log Koc: 6.223 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 = 3.765 (BCF = 5822) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 2.87E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.759E+008 hours (1.566E+007 days) Half-Life from Model Lake : 4.101E+009 hours (1.709E+008 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 1.37e-005 1.09 1000 Water 2.95 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 43.1 1.3e+004 0 Persistence Time: 4.87e+003 hr
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