Try beta.chemspider
Isopropyl 7-{4-[(2-chlorobenzyl)oxy]phenyl}-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CC1=C(C(N2C(=N1)N=CN2)c3ccc(cc3)OCc4ccccc4Cl)C(=O)OC(C)C
InChI=1S/C23H23ClN4O3/c1-14(2)31-22(29)20-15(3)27-23-25-13-26-28(23)21(20)16-8-10-18(11-9-16)30-12-17-6-4-5-7-19(17)24/h4-11,13-14,21H,12H2,1-3H3,(H,25,26,27)
TUMBFMTVDLRVCK-UHFFFAOYSA-N
CSID:4649888, http://www.chemspider.com/Chemical-Structure.4649888.html (accessed 00:18, Apr 30, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.28 (Adapted Stein & Brown method) Melting Pt (deg C): 264.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-014 (Modified Grain method) Subcooled liquid VP: 3.97E-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): 0.04803 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.146E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -14.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6623 Biowin2 (Non-Linear Model) : 0.7481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1047 (months ) Biowin4 (Primary Survey Model) : 3.3552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4582 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3191 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): 5.29E-009 Pa (3.97E-011 mm Hg) Log Koa (Koawin est ): 19.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 567 Octanol/air (Koa) model: 5.55E+006 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 = 152.5093 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.842 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 : 1.739E+006 Log Koc: 6.240 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.413 (BCF = 2587) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 2.37E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.176E+012 hours (2.156E+011 days) Half-Life from Model Lake : 5.646E+013 hours (2.353E+012 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 3.29e-005 1.16 1000 Water 4.73 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 29.6 1.3e+004 0 Persistence Time: 4e+003 hr
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