Try beta.chemspider
Methyl [2-(2-furyl)-5-methyl-7-oxo-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
Cc1c(c(=O)n2c(n1)nc([nH]2)c3ccco3)CC(=O)OC
InChI=1S/C13H12N4O4/c1-7-8(6-10(18)20-2)12(19)17-13(14-7)15-11(16-17)9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H,14,15,16)
XCUSIKFZTPRIQN-UHFFFAOYSA-N
CSID:814037, http://www.chemspider.com/Chemical-Structure.814037.html (accessed 02:18, Jun 12, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.36 (Adapted Stein & Brown method) Melting Pt (deg C): 221.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-011 (Modified Grain method) Subcooled liquid VP: 8.86E-009 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): 634.8 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.176E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -14.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7845 Biowin2 (Non-Linear Model) : 0.9523 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7024 (weeks-months) Biowin4 (Primary Survey Model) : 3.6608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0998 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5885 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): 1.18E-006 Pa (8.86E-009 mm Hg) Log Koa (Koawin est ): 16.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54 Octanol/air (Koa) model: 4.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.9699 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4202 Log Koc: 3.623 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec Kb Half-Life at pH 8: 38.520 days Kb Half-Life at pH 7: 1.055 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.521 (BCF = 3.322) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 5.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+013 hours (7.396E+011 days) Half-Life from Model Lake : 1.936E+014 hours (8.069E+012 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 9.18e-008 1.02 1000 Water 31.1 900 1000 Soil 68.8 1.8e+003 1000 Sediment 0.083 8.1e+003 0 Persistence Time: 1.23e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight