Try beta.chemspider
7-(2-Furyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
c1ccc(cc1)C2CC(N3C(=N2)N=CN3)c4ccco4
InChI=1S/C15H14N4O/c1-2-5-11(6-3-1)12-9-13(14-7-4-8-20-14)19-15(18-12)16-10-17-19/h1-8,10,12-13H,9H2,(H,16,17,18)
LZUYBTBTWQUBRL-UHFFFAOYSA-N
CSID:4694501, http://www.chemspider.com/Chemical-Structure.4694501.html (accessed 07:26, Apr 25, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.69 (Adapted Stein & Brown method) Melting Pt (deg C): 197.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-009 (Modified Grain method) Subcooled liquid VP: 1.78E-007 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): 45.41 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2550 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.099E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -10.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7489 Biowin2 (Non-Linear Model) : 0.7362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6327 (weeks-months) Biowin4 (Primary Survey Model) : 3.4684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3747 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2764 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): 2.37E-005 Pa (1.78E-007 mm Hg) Log Koa (Koawin est ): 13.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 8.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.2486 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.336E+005 Log Koc: 5.523 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 = 1.667 (BCF = 46.48) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 8.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141E+009 hours (4.756E+007 days) Half-Life from Model Lake : 1.245E+010 hours (5.189E+008 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 4.78e-005 1.28 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.336 8.1e+003 0 Persistence Time: 1.79e+003 hr
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