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5,7-Dichloro-6-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
Cc1c(nc2c(cnn2c1Cl)C#N)Cl
InChI=1S/C8H4Cl2N4/c1-4-6(9)13-8-5(2-11)3-12-14(8)7(4)10/h3H,1H3
NUPZKGITFUDUFX-UHFFFAOYSA-N
CSID:16151009, http://www.chemspider.com/Chemical-Structure.16151009.html (accessed 03:33, Jul 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) = 2.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.71 (Adapted Stein & Brown method) Melting Pt (deg C): 137.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-005 (Modified Grain method) Subcooled liquid VP: 0.00015 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): 266.5 log Kow used: 2.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 204.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.233E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (KowWin est) Log Kaw used: -5.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6363 Biowin2 (Non-Linear Model) : 0.7260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1270 (months ) Biowin4 (Primary Survey Model) : 3.0557 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1703 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4357 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): 0.02 Pa (0.00015 mm Hg) Log Koa (Koawin est ): 7.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00015 Octanol/air (Koa) model: 3.7E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00539 Mackay model : 0.0119 Octanol/air (Koa) model: 0.000296 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1470 E-12 cm3/molecule-sec Half-Life = 4.982 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 59.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.03 Log Koc: 1.506 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 = 0.931 (BCF = 8.522) log Kow used: 2.12 (estimated) Volatilization from Water: Henry LC: 2.14E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4124 hours (171.8 days) Half-Life from Model Lake : 4.512E+004 hours (1880 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.847 120 1000 Water 23.9 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 0.11 1.3e+004 0 Persistence Time: 1.5e+003 hr
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