Try beta.chemspider
N-(6-Benzyl-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
Cc1c(c(=O)n2c(n1)nc([nH]2)NC(=O)C)Cc3ccccc3
InChI=1S/C15H15N5O2/c1-9-12(8-11-6-4-3-5-7-11)13(22)20-15(16-9)18-14(19-20)17-10(2)21/h3-7H,8H2,1-2H3,(H2,16,17,18,19,21)
HYIDRMDEHIRZRD-UHFFFAOYSA-N
CSID:470638, http://www.chemspider.com/Chemical-Structure.470638.html (accessed 07:14, Jun 16, 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) = 0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.57 (Adapted Stein & Brown method) Melting Pt (deg C): 263.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-013 (Modified Grain method) Subcooled liquid VP: 4.15E-011 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): 439.8 log Kow used: 0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7443e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.895E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.18 (KowWin est) Log Kaw used: -15.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9989 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4351 (weeks-months) Biowin4 (Primary Survey Model) : 3.5606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4325 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2717 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): 5.53E-009 Pa (4.15E-011 mm Hg) Log Koa (Koawin est ): 15.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 542 Octanol/air (Koa) model: 733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.6171 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.239 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.712E+004 Log Koc: 4.234 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: 0.18 (estimated) Volatilization from Water: Henry LC: 1.24E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.141E+013 hours (3.392E+012 days) Half-Life from Model Lake : 8.882E+014 hours (3.701E+013 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 6.72e-006 1.49 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight