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3-(2-Butoxyphenyl)-1H-pyrazole-5-carboxylate
CCCCOc1ccccc1c2cc([nH]n2)C(=O)[O-]
InChI=1S/C14H16N2O3/c1-2-3-8-19-13-7-5-4-6-10(13)11-9-12(14(17)18)16-15-11/h4-7,9H,2-3,8H2,1H3,(H,15,16)(H,17,18)/p-1
QIQCBXKHCDZQHH-UHFFFAOYSA-M
CSID:3532533, http://www.chemspider.com/Chemical-Structure.3532533.html (accessed 04:39, Jun 1, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.56 (Adapted Stein & Brown method) Melting Pt (deg C): 195.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-009 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 34.2 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.635E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -10.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0408 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9520 (weeks ) Biowin4 (Primary Survey Model) : 3.8261 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6997 Biowin6 (MITI Non-Linear Model): 0.6654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4832 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.01E-005 Pa (2.26E-007 mm Hg) Log Koa (Koawin est ): 13.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0996 Octanol/air (Koa) model: 13.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.782 Mackay model : 0.888 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2889 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.834 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 146.7 Log Koc: 2.166 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 = 0.500 (BCF = 3.162) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 7.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.196E+009 hours (4.982E+007 days) Half-Life from Model Lake : 1.304E+010 hours (5.435E+008 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 8.42e-005 5.67 1000 Water 16.4 360 1000 Soil 83.1 720 1000 Sediment 0.451 3.24e+003 0 Persistence Time: 780 hr
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