N,N-Dimethyl-3-(3H-[1,2,4]triazolo[1,5-a]benzimidazol-3-yl)-1-propanamine
CN(C)CCCn1cnn2c1nc3c2cccc3
InChI=1S/C13H17N5/c1-16(2)8-5-9-17-10-14-18-12-7-4-3-6-11(12)15-13(17)18/h3-4,6-7,10H,5,8-9H2,1-2H3
ZOGIVFNTULRYGE-UHFFFAOYSA-N
CSID:914901, http://www.chemspider.com/Chemical-Structure.914901.html (accessed 09:48, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.82 (Adapted Stein & Brown method) Melting Pt (deg C): 157.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.58E-007 (Modified Grain method) Subcooled liquid VP: 2.17E-005 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): 676.4 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4213.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.516E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -9.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4269 Biowin2 (Non-Linear Model) : 0.0657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4089 (weeks-months) Biowin4 (Primary Survey Model) : 3.2101 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0966 Biowin6 (MITI Non-Linear Model): 0.0329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7971 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): 0.00289 Pa (2.17E-005 mm Hg) Log Koa (Koawin est ): 11.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00104 Octanol/air (Koa) model: 0.0371 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0361 Mackay model : 0.0766 Octanol/air (Koa) model: 0.748 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.2755 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.438 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8720 Log Koc: 3.941 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 = 0.638 (BCF = 4.347) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 8.91E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023E+008 hours (4.262E+006 days) Half-Life from Model Lake : 1.116E+009 hours (4.649E+007 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 9.84e-005 2.88 1000 Water 28.1 900 1000 Soil 71.8 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.29e+003 hr
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