2-[(5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzonitrile
Cc1cc(n2c(n1)ncn2)Nc3ccccc3C#N
InChI=1S/C13H10N6/c1-9-6-12(19-13(17-9)15-8-16-19)18-11-5-3-2-4-10(11)7-14/h2-6,8,18H,1H3
RKLQNANJXLCOGW-UHFFFAOYSA-N
CSID:1184025, http://www.chemspider.com/Chemical-Structure.1184025.html (accessed 04:19, Dec 4, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.60 (Adapted Stein & Brown method) Melting Pt (deg C): 175.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-008 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 543.3 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9189.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.061E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -12.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7563 Biowin2 (Non-Linear Model) : 0.9410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3539 (weeks-months) Biowin4 (Primary Survey Model) : 3.2446 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0277 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3861 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): 0.000329 Pa (2.47E-006 mm Hg) Log Koa (Koawin est ): 14.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00911 Octanol/air (Koa) model: 30.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.422 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8647 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.798 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1233 Log Koc: 3.091 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 = 0.537 (BCF = 3.447) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 7.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.171E+011 hours (4.879E+009 days) Half-Life from Model Lake : 1.277E+012 hours (5.322E+010 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.25e-007 5.6 1000 Water 30.7 900 1000 Soil 69.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.23e+003 hr
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