3-Benzoyl-1-(3-chlorophenyl)-7-phenyl[1,2,4]triazolo[4,3-a]pyrimidin-5(1H)-one
c1ccc(cc1)c2cc(=O)n3c(nn(c3n2)c4cccc(c4)Cl)C(=O)c5ccccc5
InChI=1S/C24H15ClN4O2/c25-18-12-7-13-19(14-18)29-24-26-20(16-8-3-1-4-9-16)15-21(30)28(24)23(27-29)22(31)17-10-5-2-6-11-17/h1-15H
RMVOBJLAMOMELC-UHFFFAOYSA-N
CSID:849514, http://www.chemspider.com/Chemical-Structure.849514.html (accessed 12:27, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.41 (Adapted Stein & Brown method) Melting Pt (deg C): 261.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-013 (Modified Grain method) Subcooled liquid VP: 5.66E-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): 0.02963 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.787E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -14.657 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8351 Biowin2 (Non-Linear Model) : 0.6831 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0166 (months ) Biowin4 (Primary Survey Model) : 3.2595 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1860 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4991 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): 7.55E-009 Pa (5.66E-011 mm Hg) Log Koa (Koawin est ): 20.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 398 Octanol/air (Koa) model: 5.33E+007 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 = 36.5942 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.507 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.827E+005 Log Koc: 5.451 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 = 3.670 (BCF = 4680) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 5.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.244E+013 hours (9.351E+011 days) Half-Life from Model Lake : 2.448E+014 hours (1.02E+013 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 4.46e-006 4.57 1000 Water 3.36 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 40 1.3e+004 0 Persistence Time: 4.64e+003 hr
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