Try beta.chemspider
5,7-Dimethyl-6-{[2'-(2H-tetrazol-5-yl)-4-biphenylyl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine
Cc1c(c(n2c(n1)ncn2)C)Cc3ccc(cc3)c4ccccc4c5n[nH]nn5
InChI=1S/C21H18N8/c1-13-19(14(2)29-21(24-13)22-12-23-29)11-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-25-27-28-26-20/h3-10,12H,11H2,1-2H3,(H,25,26,27,28)
YYMQTHMUNAMZFE-UHFFFAOYSA-N
CSID:2333718, http://www.chemspider.com/Chemical-Structure.2333718.html (accessed 15:40, Jul 6, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.99 (Adapted Stein & Brown method) Melting Pt (deg C): 270.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-014 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 7.033 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.483E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -14.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7295 Biowin2 (Non-Linear Model) : 0.3339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1295 (months ) Biowin4 (Primary Survey Model) : 3.0904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3244 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8881 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): 2.32E-009 Pa (1.74E-011 mm Hg) Log Koa (Koawin est ): 17.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+003 Octanol/air (Koa) model: 4.7E+004 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 = 13.4946 E-12 cm3/molecule-sec Half-Life = 0.793 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.511 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.624E+007 Log Koc: 7.211 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 = 1.777 (BCF = 59.85) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 2.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.401E+012 hours (2.25E+011 days) Half-Life from Model Lake : 5.892E+013 hours (2.455E+012 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 0.000101 19 1000 Water 9.86 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.421 1.3e+004 0 Persistence Time: 2.76e+003 hr
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