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Methyl 5-(2-chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
COC(=O)c1cc2n(n1)CCN(C2=O)Cc3ccccc3Cl
InChI=1S/C15H14ClN3O3/c1-22-15(21)12-8-13-14(20)18(6-7-19(13)17-12)9-10-4-2-3-5-11(10)16/h2-5,8H,6-7,9H2,1H3
OCKPZRVJYVPZSC-UHFFFAOYSA-N
CSID:1217460, http://www.chemspider.com/Chemical-Structure.1217460.html (accessed 01:26, May 7, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.21 (Adapted Stein & Brown method) Melting Pt (deg C): 193.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-009 (Modified Grain method) Subcooled liquid VP: 2.9E-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): 163.9 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 676.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.263E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -11.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7972 Biowin2 (Non-Linear Model) : 0.9617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3720 (weeks-months) Biowin4 (Primary Survey Model) : 3.6555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2627 Biowin6 (MITI Non-Linear Model): 0.0676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7663 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): 3.87E-005 Pa (2.9E-007 mm Hg) Log Koa (Koawin est ): 14.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0776 Octanol/air (Koa) model: 26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.737 Mackay model : 0.861 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.9332 E-12 cm3/molecule-sec Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.288 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 343.2 Log Koc: 2.535 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.886 (BCF = 7.683) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 2.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.951E+010 hours (1.646E+009 days) Half-Life from Model Lake : 4.31E+011 hours (1.796E+010 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 1.23e-006 8.58 1000 Water 22 900 1000 Soil 77.9 1.8e+003 1000 Sediment 0.0912 8.1e+003 0 Persistence Time: 1.45e+003 hr
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