Try beta.chemspider
2-{5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-2-furyl}-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
Cc1cc(n(n1)Cc2ccc(o2)c3nc4c5cnn(c5ncn4n3)C)C
InChI=1S/C17H16N8O/c1-10-6-11(2)24(21-10)8-12-4-5-14(26-12)15-20-17-13-7-19-23(3)16(13)18-9-25(17)22-15/h4-7,9H,8H2,1-3H3
QIPRKALRIQTBFD-UHFFFAOYSA-N
CSID:3963141, http://www.chemspider.com/Chemical-Structure.3963141.html (accessed 13:05, May 11, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.18 (Adapted Stein & Brown method) Melting Pt (deg C): 226.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-011 (Modified Grain method) Subcooled liquid VP: 4.98E-009 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): 5.871 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5530.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.701E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -13.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6910 Biowin2 (Non-Linear Model) : 0.3135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2796 (weeks-months) Biowin4 (Primary Survey Model) : 3.2081 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2555 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4715 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): 6.64E-007 Pa (4.98E-009 mm Hg) Log Koa (Koawin est ): 15.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52 Octanol/air (Koa) model: 1.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.3713 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.616E+004 Log Koc: 4.418 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 = 1.034 (BCF = 10.82) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 5.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.827E+012 hours (7.614E+010 days) Half-Life from Model Lake : 1.994E+013 hours (8.306E+011 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 1.41e-006 1.2 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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