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- Double-bond stereo
N-(3-Aminopropyl)-N'-{3-[(9E)-9-octadecen-1-ylamino]propyl}-1,3-propanediamine
CCCCCCCC/C=C/CCCCCCCCNCCCNCCCNCCCN
InChI=1S/C27H58N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-24-19-26-31-27-20-25-30-23-18-21-28/h9-10,29-31H,2-8,11-28H2,1H3/b10-9+
XWNMFDCGCAFWHB-MDZDMXLPSA-N
CSID:4896366, http://www.chemspider.com/Chemical-Structure.4896366.html (accessed 18:55, May 21, 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) = 7.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.07 (Adapted Stein & Brown method) Melting Pt (deg C): 219.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-011 (Modified Grain method) Subcooled liquid VP: 1.14E-008 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): 0.008121 log Kow used: 7.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-014 atm-m3/mole Group Method: 3.79E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.754E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.43 (KowWin est) Log Kaw used: -11.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2624 Biowin2 (Non-Linear Model) : 0.9553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6256 (weeks-months) Biowin4 (Primary Survey Model) : 3.6569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7387 Biowin6 (MITI Non-Linear Model): 0.2900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6247 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): 1.52E-006 Pa (1.14E-008 mm Hg) Log Koa (Koawin est ): 19.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97 Octanol/air (Koa) model: 3.11E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 364.5846 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 372.1846 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.123 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.692 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 82.512 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.911E+007 Log Koc: 7.950 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 = 2.726 (BCF = 531.7) log Kow used: 7.43 (estimated) Volatilization from Water: Henry LC: 3.79E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.236E+012 hours (1.348E+011 days) Half-Life from Model Lake : 3.53E+013 hours (1.471E+012 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 1.45e-007 0.528 1000 Water 1.66 900 1000 Soil 40.5 1.8e+003 1000 Sediment 57.8 8.1e+003 0 Persistence Time: 4.06e+003 hr
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