5-(4-Chlorophenyl)-7-(4-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
c1cc(ccc1C2C=C(N=C3N2NC=N3)c4ccc(cc4)Cl)[N+](=O)[O-]
InChI=1S/C17H12ClN5O2/c18-13-5-1-11(2-6-13)15-9-16(22-17(21-15)19-10-20-22)12-3-7-14(8-4-12)23(24)25/h1-10,16H,(H,19,20,21)
XUCYAEQWMPWEJP-UHFFFAOYSA-N
CSID:4712251, http://www.chemspider.com/Chemical-Structure.4712251.html (accessed 22:36, Mar 28, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.11 (Adapted Stein & Brown method) Melting Pt (deg C): 243.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-012 (Modified Grain method) Subcooled liquid VP: 5.6E-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): 0.7827 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -13.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0917 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0412 (months ) Biowin4 (Primary Survey Model) : 3.0636 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8201 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5447 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): 7.47E-008 Pa (5.6E-010 mm Hg) Log Koa (Koawin est ): 17.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.2 Octanol/air (Koa) model: 3.4E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.5966 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.876 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 : 1.149E+006 Log Koc: 6.060 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 = 2.443 (BCF = 277.2) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 2.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.194E+011 hours (2.164E+010 days) Half-Life from Model Lake : 5.667E+012 hours (2.361E+011 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 2.53e-005 0.937 1000 Water 8.39 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.94e+003 hr
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