3-{[3-(Dimethylamino)propyl]amino}hexanedinitrile
CN(C)CCCNC(CCC#N)CC#N
InChI=1S/C11H20N4/c1-15(2)10-4-9-14-11(6-8-13)5-3-7-12/h11,14H,3-6,9-10H2,1-2H3
FSQFEECLDARRLK-UHFFFAOYSA-N
CSID:259077, http://www.chemspider.com/Chemical-Structure.259077.html (accessed 00:03, Mar 29, 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) = -0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.08 (Adapted Stein & Brown method) Melting Pt (deg C): 107.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-005 (Modified Grain method) Subcooled liquid VP: 0.000139 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): 6.35e+005 log Kow used: -0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.410E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.54 (KowWin est) Log Kaw used: -12.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2109 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3437 (weeks-months) Biowin4 (Primary Survey Model) : 3.1721 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4308 Biowin6 (MITI Non-Linear Model): 0.1641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2305 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): 0.0185 Pa (0.000139 mm Hg) Log Koa (Koawin est ): 12.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000162 Octanol/air (Koa) model: 0.296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00581 Mackay model : 0.0128 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.5481 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.358 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1287 Log Koc: 3.110 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 = 0.500 (BCF = 3.162) log Kow used: -0.54 (estimated) Volatilization from Water: Henry LC: 5.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.444E+011 hours (6.019E+009 days) Half-Life from Model Lake : 1.576E+012 hours (6.566E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.24e-008 2.71 1000 Water 46.3 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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