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7-Methyl-2-(1-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-pyrazol-3-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CC(C)(C)c1ccc(cc1)OCn2ccc(n2)c3nc4c5cnn(c5ncn4n3)C
InChI=1S/C21H22N8O/c1-21(2,3)14-5-7-15(8-6-14)30-13-28-10-9-17(25-28)18-24-20-16-11-23-27(4)19(16)22-12-29(20)26-18/h5-12H,13H2,1-4H3
PRSWRSSTDDTMJH-UHFFFAOYSA-N
CSID:12533437, http://www.chemspider.com/Chemical-Structure.12533437.html (accessed 06:23, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.00 (Adapted Stein & Brown method) Melting Pt (deg C): 246.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-012 (Modified Grain method) Subcooled liquid VP: 3.71E-010 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): 0.1357 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 186.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.697E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -14.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5039 Biowin2 (Non-Linear Model) : 0.1015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0395 (months ) Biowin4 (Primary Survey Model) : 3.1908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1055 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3759 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): 4.95E-008 Pa (3.71E-010 mm Hg) Log Koa (Koawin est ): 18.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 60.6 Octanol/air (Koa) model: 5.31E+005 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 = 107.7029 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.192 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 : 5.395E+004 Log Koc: 4.732 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 = 2.211 (BCF = 162.5) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 6.81E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.725E+013 hours (7.186E+011 days) Half-Life from Model Lake : 1.882E+014 hours (7.84E+012 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 1.28e-006 2.38 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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