Try beta.chemspider
7-(4-Methoxyphenyl)-5-(3-pyridinyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
COc1ccc(cc1)C2CC(N=C3N2NN=N3)c4cccnc4
InChI=1S/C16H16N6O/c1-23-13-6-4-11(5-7-13)15-9-14(12-3-2-8-17-10-12)18-16-19-20-21-22(15)16/h2-8,10,14-15H,9H2,1H3,(H,18,19,21)
GNCIGLVIKZDJMH-UHFFFAOYSA-N
CSID:4673254, http://www.chemspider.com/Chemical-Structure.4673254.html (accessed 09:05, May 10, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.39 (Adapted Stein & Brown method) Melting Pt (deg C): 207.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-010 (Modified Grain method) Subcooled liquid VP: 5.09E-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): 1187 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42571 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.013E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -14.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5781 Biowin2 (Non-Linear Model) : 0.3187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2455 (months ) Biowin4 (Primary Survey Model) : 3.4613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3501 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7583 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): 6.79E-006 Pa (5.09E-008 mm Hg) Log Koa (Koawin est ): 17.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.442 Octanol/air (Koa) model: 4.66E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.5757 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.47E+004 Log Koc: 4.738 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 = 1.343 (BCF = 22.03) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 5.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.785E+013 hours (7.437E+011 days) Half-Life from Model Lake : 1.947E+014 hours (8.113E+012 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 7.87e-009 2.2 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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