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7-Chloro-5-methylpyrazolo[1,5-a]pyrimidine
Cc1cc(n2c(n1)ccn2)Cl
InChI=1S/C7H6ClN3/c1-5-4-6(8)11-7(10-5)2-3-9-11/h2-4H,1H3
BJXJEUOXFCAJLA-UHFFFAOYSA-N
CSID:8662691, http://www.chemspider.com/Chemical-Structure.8662691.html (accessed 10:54, May 21, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.98 (Adapted Stein & Brown method) Melting Pt (deg C): 82.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00284 (Modified Grain method) Subcooled liquid VP: 0.00997 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): 1430 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8808.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.380E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -4.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5400 Biowin2 (Non-Linear Model) : 0.3080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5473 (weeks-months) Biowin4 (Primary Survey Model) : 3.3721 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2858 Biowin6 (MITI Non-Linear Model): 0.1342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2243 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): 1.33 Pa (0.00997 mm Hg) Log Koa (Koawin est ): 6.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E-006 Octanol/air (Koa) model: 1.08E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.15E-005 Mackay model : 0.000181 Octanol/air (Koa) model: 8.63E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.3225 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.377 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.34 Log Koc: 1.496 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 = 0.783 (BCF = 6.069) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 4.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1600 hours (66.68 days) Half-Life from Model Lake : 1.757E+004 hours (732 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.464 8.76 1000 Water 31.9 900 1000 Soil 67.5 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 807 hr
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