Try beta.chemspider
Methyl 5,7-bis(4-chlorophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
COC(=O)C1=NC2=NC(=CC(N2N1)c3ccc(cc3)Cl)c4ccc(cc4)Cl
InChI=1S/C19H14Cl2N4O2/c1-27-18(26)17-23-19-22-15(11-2-6-13(20)7-3-11)10-16(25(19)24-17)12-4-8-14(21)9-5-12/h2-10,16H,1H3,(H,22,23,24)
NSAKVUNSDOTRPM-UHFFFAOYSA-N
CSID:4775787, http://www.chemspider.com/Chemical-Structure.4775787.html (accessed 13:55, Apr 26, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.50 (Adapted Stein & Brown method) Melting Pt (deg C): 248.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-012 (Modified Grain method) Subcooled liquid VP: 2.84E-010 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): 0.1286 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.311E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -12.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3659 Biowin2 (Non-Linear Model) : 0.0666 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0395 (months ) Biowin4 (Primary Survey Model) : 3.1671 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4359 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6801 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): 3.79E-008 Pa (2.84E-010 mm Hg) Log Koa (Koawin est ): 17.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 79.2 Octanol/air (Koa) model: 4.19E+004 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 = 136.3398 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.941 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 : 7.563E+005 Log Koc: 5.879 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.239 (BCF = 1735) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 1.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.205E+010 hours (2.586E+009 days) Half-Life from Model Lake : 6.769E+011 hours (2.821E+010 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.000363 0.973 1000 Water 5.72 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 22.6 1.3e+004 0 Persistence Time: 3.62e+003 hr
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