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Methyl 4-{6-[(2,5-dimethoxyphenyl)carbamoyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate
CC1=C(C(N2C(=N1)N=CN2)c3ccc(cc3)C(=O)OC)C(=O)Nc4cc(ccc4OC)OC
InChI=1S/C23H23N5O5/c1-13-19(21(29)27-17-11-16(31-2)9-10-18(17)32-3)20(28-23(26-13)24-12-25-28)14-5-7-15(8-6-14)22(30)33-4/h5-12,20H,1-4H3,(H,27,29)(H,24,25,26)
SATFVVBZIDSJTK-UHFFFAOYSA-N
CSID:17518367, http://www.chemspider.com/Chemical-Structure.17518367.html (accessed 12:09, May 1, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.86 (Adapted Stein & Brown method) Melting Pt (deg C): 309.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.11E-017 (Modified Grain method) Subcooled liquid VP: 1.09E-013 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): 21.49 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 905.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.957E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -20.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1817 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1757 (months ) Biowin4 (Primary Survey Model) : 3.7879 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0753 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1177 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): 1.45E-011 Pa (1.09E-013 mm Hg) Log Koa (Koawin est ): 23.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+005 Octanol/air (Koa) model: 2.88E+010 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 = 317.7017 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.240 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.765E+004 Log Koc: 4.247 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec Kb Half-Life at pH 8: 1.135 years Kb Half-Life at pH 7: 11.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.963 (BCF = 9.183) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 3.01E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.124E+019 hours (1.718E+018 days) Half-Life from Model Lake : 4.499E+020 hours (1.874E+019 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 3.91e-009 0.577 1000 Water 19.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 0.097 1.3e+004 0 Persistence Time: 2.05e+003 hr
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