Try beta.chemspider
2-Methyl-5-[2-(1-piperidinyl)ethyl][1,2,4]triazino[2,3-a]benzimidazol-3(5H)-one
Cc1c(=O)nc2n(c3ccccc3n2n1)CCN4CCCCC4
InChI=1S/C17H21N5O/c1-13-16(23)18-17-21(12-11-20-9-5-2-6-10-20)14-7-3-4-8-15(14)22(17)19-13/h3-4,7-8H,2,5-6,9-12H2,1H3
RSANUMGXSMAYSU-UHFFFAOYSA-N
CSID:717590, http://www.chemspider.com/Chemical-Structure.717590.html (accessed 12:54, Apr 23, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.03 (Adapted Stein & Brown method) Melting Pt (deg C): 197.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-009 (Modified Grain method) Subcooled liquid VP: 1.85E-007 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): 353.6 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 873.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.302E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -10.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3940 Biowin2 (Non-Linear Model) : 0.0257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2562 (weeks-months) Biowin4 (Primary Survey Model) : 3.1105 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0683 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2482 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): 2.47E-005 Pa (1.85E-007 mm Hg) Log Koa (Koawin est ): 12.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.122 Octanol/air (Koa) model: 1.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.815 Mackay model : 0.907 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.1711 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.675 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.192E+005 Log Koc: 5.076 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 = 0.629 (BCF = 4.255) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 3.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.229E+009 hours (1.345E+008 days) Half-Life from Model Lake : 3.522E+010 hours (1.468E+009 days) Removal In Wastewater Treatment: Total removal: 2.06 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 2.46e-005 1.35 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.29e+003 hr
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