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7-(2,3-Dichlorophenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine
c1ccc(cc1)C2=CC(N3C(=N2)N=NN3)c4cccc(c4Cl)Cl
InChI=1S/C16H11Cl2N5/c17-12-8-4-7-11(15(12)18)14-9-13(10-5-2-1-3-6-10)19-16-20-21-22-23(14)16/h1-9,14H,(H,19,20,22)
GMVMEMYRTOJXAZ-UHFFFAOYSA-N
CSID:4759934, http://www.chemspider.com/Chemical-Structure.4759934.html (accessed 22:00, Jun 15, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.58 (Adapted Stein & Brown method) Melting Pt (deg C): 213.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-010 (Modified Grain method) Subcooled liquid VP: 2.5E-008 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): 0.3866 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.905E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -10.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.801 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3469 Biowin2 (Non-Linear Model) : 0.0161 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0473 (months ) Biowin4 (Primary Survey Model) : 3.0253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6103 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5542 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): 3.33E-006 Pa (2.5E-008 mm Hg) Log Koa (Koawin est ): 15.801 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.9 Octanol/air (Koa) model: 1.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.9653 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 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): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.1E+005 Log Koc: 5.322 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 = 3.123 (BCF = 1327) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 3.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.077E+009 hours (1.282E+008 days) Half-Life from Model Lake : 3.357E+010 hours (1.399E+009 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 7.06e-005 0.975 1000 Water 6.32 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 17.7 1.3e+004 0 Persistence Time: 3.45e+003 hr
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