Try beta.chemspider
4-[6-(Ethoxycarbonyl)-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CCOC(=O)C1=C(Nc2ncnn2C1c3ccc(cc3)C(=O)O)c4ccccc4
InChI=1S/C21H18N4O4/c1-2-29-20(28)16-17(13-6-4-3-5-7-13)24-21-22-12-23-25(21)18(16)14-8-10-15(11-9-14)19(26)27/h3-12,18H,2H2,1H3,(H,26,27)(H,22,23,24)
KYGQIECXFZGJHA-UHFFFAOYSA-N
CSID:4740811, http://www.chemspider.com/Chemical-Structure.4740811.html (accessed 01:18, May 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.15 (Adapted Stein & Brown method) Melting Pt (deg C): 275.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-014 (Modified Grain method) Subcooled liquid VP: 9.38E-012 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): 3.024 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 171.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.769E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -17.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0408 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5865 (weeks-months) Biowin4 (Primary Survey Model) : 3.5261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0249 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6518 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): 1.25E-009 Pa (9.38E-012 mm Hg) Log Koa (Koawin est ): 21.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+003 Octanol/air (Koa) model: 8.05E+008 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 = 121.4166 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.057 Hrs 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 : 3.227E+004 Log Koc: 4.509 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 2.9E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.989E+016 hours (1.662E+015 days) Half-Life from Model Lake : 4.352E+017 hours (1.813E+016 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 3.96e-008 1.03 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.03 8.1e+003 0 Persistence Time: 1.85e+003 hr
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