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Dimethyl 5-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]isophthalate
Cc1cc(n2c(n1)ncn2)Nc3cc(cc(c3)C(=O)OC)C(=O)OC
InChI=1S/C16H15N5O4/c1-9-4-13(21-16(19-9)17-8-18-21)20-12-6-10(14(22)24-2)5-11(7-12)15(23)25-3/h4-8,20H,1-3H3
OTFGZSJMWUGSAI-UHFFFAOYSA-N
CSID:4467888, http://www.chemspider.com/Chemical-Structure.4467888.html (accessed 16:16, Jun 8, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.79 (Adapted Stein & Brown method) Melting Pt (deg C): 192.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-009 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 192.9 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.357E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -14.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7543 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5155 (weeks-months) Biowin4 (Primary Survey Model) : 3.6363 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3098 Biowin6 (MITI Non-Linear Model): 0.0621 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1061 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): 4.44E-005 Pa (3.33E-007 mm Hg) Log Koa (Koawin est ): 16.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0676 Octanol/air (Koa) model: 1.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.709 Mackay model : 0.844 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.5919 E-12 cm3/molecule-sec Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 447 Log Koc: 2.650 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.275E-001 L/mol-sec Kb Half-Life at pH 8: 62.905 days Kb Half-Life at pH 7: 1.722 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.706 (BCF = 5.076) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 3.4E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.181E+013 hours (1.326E+012 days) Half-Life from Model Lake : 3.471E+014 hours (1.446E+013 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 1.53e-009 9.3 1000 Water 26.3 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.34e+003 hr
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