N~2~-(6-Aminohexyl)-N~4~-ethyl-N~6~-isopropyl-1,3,5-triazine-2,4,6-triamine
CCNc1nc(nc(n1)NC(C)C)NCCCCCCN
InChI=1S/C14H29N7/c1-4-16-12-19-13(17-10-8-6-5-7-9-15)21-14(20-12)18-11(2)3/h11H,4-10,15H2,1-3H3,(H3,16,17,18,19,20,21)
UWZGDTHBVVUNJI-UHFFFAOYSA-N
CSID:117035, http://www.chemspider.com/Chemical-Structure.117035.html (accessed 12:58, Oct 2, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.30 (Adapted Stein & Brown method) Melting Pt (deg C): 174.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.85E-008 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 102.7 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.262 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.971E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -13.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0690 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9200 (months ) Biowin4 (Primary Survey Model) : 3.0821 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1933 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1210 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): 0.000375 Pa (2.81E-006 mm Hg) Log Koa (Koawin est ): 16.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00801 Octanol/air (Koa) model: 1.32E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.224 Mackay model : 0.39 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.9099 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.691 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9890 Log Koc: 3.995 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 = 1.786 (BCF = 61.12) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.057E+011 hours (2.107E+010 days) Half-Life from Model Lake : 5.517E+012 hours (2.299E+011 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 1.31e-008 3.38 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.86e+003 hr
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