Try beta.chemspider
7-(2,4-Dichlorophenyl)-5-(3,4-dimethoxyphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
COc1ccc(cc1OC)C2=CC(N3C(=N2)N=CN3)c4ccc(cc4Cl)Cl
InChI=1S/C19H16Cl2N4O2/c1-26-17-6-3-11(7-18(17)27-2)15-9-16(25-19(24-15)22-10-23-25)13-5-4-12(20)8-14(13)21/h3-10,16H,1-2H3,(H,22,23,24)
LWXSUEHFUYHXQO-UHFFFAOYSA-N
CSID:4702773, http://www.chemspider.com/Chemical-Structure.4702773.html (accessed 06:56, Jul 9, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.43 (Adapted Stein & Brown method) Melting Pt (deg C): 248.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-012 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 0.3777 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.602E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -13.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4545 Biowin2 (Non-Linear Model) : 0.0952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7786 (months ) Biowin4 (Primary Survey Model) : 3.0895 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3988 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3451 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): 4.04E-008 Pa (3.03E-010 mm Hg) Log Koa (Koawin est ): 17.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74.3 Octanol/air (Koa) model: 1.53E+005 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 = 165.0372 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.778 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 : 8.522E+005 Log Koc: 5.931 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.806 (BCF = 639.9) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.459E+011 hours (3.524E+010 days) Half-Life from Model Lake : 9.228E+012 hours (3.845E+011 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 2.97e-005 0.878 1000 Water 7.57 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 8.39 1.3e+004 0 Persistence Time: 3.12e+003 hr
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