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Ethyl (4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CCOC(=O)Cn1c(c(c(n1)C)Br)C
InChI=1S/C9H13BrN2O2/c1-4-14-8(13)5-12-7(3)9(10)6(2)11-12/h4-5H2,1-3H3
YWDSLMPDMFFYNV-UHFFFAOYSA-N
CSID:2058677, http://www.chemspider.com/Chemical-Structure.2058677.html (accessed 18:38, May 16, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.76 (Adapted Stein & Brown method) Melting Pt (deg C): 98.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000292 (Modified Grain method) Subcooled liquid VP: 0.00151 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): 118.2 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1177.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.488E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -5.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7964 Biowin2 (Non-Linear Model) : 0.9457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4766 (weeks-months) Biowin4 (Primary Survey Model) : 3.4094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6280 Biowin6 (MITI Non-Linear Model): 0.6055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2368 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): 0.201 Pa (0.00151 mm Hg) Log Koa (Koawin est ): 7.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.49E-005 Octanol/air (Koa) model: 2.07E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000538 Mackay model : 0.00119 Octanol/air (Koa) model: 0.00165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.2232 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.358 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000864 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 68.62 Log Koc: 1.836 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.319 (BCF = 20.85) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.21E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7821 hours (325.9 days) Half-Life from Model Lake : 8.545E+004 hours (3560 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.235 6.72 1000 Water 20.4 900 1000 Soil 79.2 1.8e+003 1000 Sediment 0.209 8.1e+003 0 Persistence Time: 1.07e+003 hr
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