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2-[(1-Methyl-1H-pyrazol-5-yl)carbamoyl]benzoate
O=C(Nc1ccnn1C)c2ccccc2C([O-])=O
InChI=1S/C12H11N3O3/c1-15-10(6-7-13-15)14-11(16)8-4-2-3-5-9(8)12(17)18/h2-7H,1H3,(H,14,16)(H,17,18)/p-1
DXMVKAUNEOGSBX-UHFFFAOYSA-M
CSID:5301061, http://www.chemspider.com/Chemical-Structure.5301061.html (accessed 06:48, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.66 (Adapted Stein & Brown method) Melting Pt (deg C): 197.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-009 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 4709 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8488.1 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 : 3.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.741E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -13.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0178 Biowin2 (Non-Linear Model) : 0.9904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6909 (weeks-months) Biowin4 (Primary Survey Model) : 3.7071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5359 Biowin6 (MITI Non-Linear Model): 0.3815 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1184 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): 2.25E-005 Pa (1.69E-007 mm Hg) Log Koa (Koawin est ): 14.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.133 Octanol/air (Koa) model: 118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.828 Mackay model : 0.914 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.6560 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.871 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.85 (estimated) Volatilization from Water: Henry LC: 3.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.554E+012 hours (1.064E+011 days) Half-Life from Model Lake : 2.786E+013 hours (1.161E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.75e-008 1.28 1000 Water 42.1 900 1000 Soil 57.8 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
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