- Double-bond stereo
N-{3-[(6Z)-Azacyclopentadec-6-en-1-yl]propyl}-1,3-propanediamine
C1CCCCN(CCCC/C=C\CCC1)CCCNCCCN
InChI=1S/C20H41N3/c21-15-13-16-22-17-14-20-23-18-11-9-7-5-3-1-2-4-6-8-10-12-19-23/h3,5,22H,1-2,4,6-21H2/b5-3-
QZTGAWRWGLYJLH-HYXAFXHYSA-N
CSID:7994402, http://www.chemspider.com/Chemical-Structure.7994402.html (accessed 14:35, Nov 28, 2023)
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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.07 (Adapted Stein & Brown method) Melting Pt (deg C): 156.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-007 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 4.066 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8007.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-011 atm-m3/mole Group Method: 5.35E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.277E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -8.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6959 Biowin2 (Non-Linear Model) : 0.1695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2782 (weeks-months) Biowin4 (Primary Survey Model) : 3.1795 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2769 Biowin6 (MITI Non-Linear Model): 0.0600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3155 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): 0.000359 Pa (2.69E-006 mm Hg) Log Koa (Koawin est ): 13.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00836 Octanol/air (Koa) model: 24.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.232 Mackay model : 0.401 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.9323 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.839 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.051E+005 Log Koc: 5.957 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 = 3.221 (BCF = 1665) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 5.35E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.969E+009 hours (8.202E+007 days) Half-Life from Model Lake : 2.147E+010 hours (8.948E+008 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 4.32e-006 0.542 1000 Water 7.69 900 1000 Soil 71 1.8e+003 1000 Sediment 21.3 8.1e+003 0 Persistence Time: 2.32e+003 hr
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