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7-Methyl-2,5-diphenylpyrazolo[1,5-a]pyrimidine
Cc1cc(nc2n1nc(c2)c3ccccc3)c4ccccc4
InChI=1S/C19H15N3/c1-14-12-17(15-8-4-2-5-9-15)20-19-13-18(21-22(14)19)16-10-6-3-7-11-16/h2-13H,1H3
CTNCNDCLXKCZNC-UHFFFAOYSA-N
CSID:3633880, http://www.chemspider.com/Chemical-Structure.3633880.html (accessed 01:17, May 9, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.00 (Adapted Stein & Brown method) Melting Pt (deg C): 193.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-009 (Modified Grain method) Subcooled liquid VP: 2.77E-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): 1.166 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6751 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-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.501E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -8.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9225 Biowin2 (Non-Linear Model) : 0.9582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5378 (weeks-months) Biowin4 (Primary Survey Model) : 3.3773 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0033 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2445 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): 3.69E-005 Pa (2.77E-007 mm Hg) Log Koa (Koawin est ): 13.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0812 Octanol/air (Koa) model: 6.49 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.746 Mackay model : 0.867 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.8375 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.478 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.761E+004 Log Koc: 4.441 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 = 3.003 (BCF = 1008) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 5.98E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.654E+007 hours (6.891E+005 days) Half-Life from Model Lake : 1.804E+008 hours (7.518E+006 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.00193 2.96 1000 Water 9.06 900 1000 Soil 77.3 1.8e+003 1000 Sediment 13.7 8.1e+003 0 Persistence Time: 2.1e+003 hr
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