5-Methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-ol
Cc1cc(n2c(n1)cc(n2)c3ccccc3)O
InChI=1S/C13H11N3O/c1-9-7-13(17)16-12(14-9)8-11(15-16)10-5-3-2-4-6-10/h2-8,17H,1H3
QUMKJDPMSLSPOM-UHFFFAOYSA-N
CSID:11671510, http://www.chemspider.com/Chemical-Structure.11671510.html (accessed 07:49, Mar 29, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.60 (Adapted Stein & Brown method) Melting Pt (deg C): 164.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-008 (Modified Grain method) Subcooled liquid VP: 2.15E-006 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): 47.59 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.951E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -11.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9389 Biowin2 (Non-Linear Model) : 0.9567 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7049 (weeks-months) Biowin4 (Primary Survey Model) : 3.4988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2052 Biowin6 (MITI Non-Linear Model): 0.0878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0952 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): 0.000287 Pa (2.15E-006 mm Hg) Log Koa (Koawin est ): 14.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0105 Octanol/air (Koa) model: 155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.274 Mackay model : 0.456 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.6633 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1184 Log Koc: 3.073 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 = 1.853 (BCF = 71.26) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 8.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+010 hours (4.515E+008 days) Half-Life from Model Lake : 1.182E+011 hours (4.925E+009 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 8.95e-007 1.26 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.566 8.1e+003 0 Persistence Time: 1.82e+003 hr
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