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3-(4-Methylphenyl)-1H-pyrazole-4-carbaldehyde
Cc1ccc(cc1)c2c(c[nH]n2)C=O
InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)11-10(7-14)6-12-13-11/h2-7H,1H3,(H,12,13)
CKEZOUSRIZFLQE-UHFFFAOYSA-N
CSID:2041408, http://www.chemspider.com/Chemical-Structure.2041408.html (accessed 15:53, May 28, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.28 (Adapted Stein & Brown method) Melting Pt (deg C): 130.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-006 (Modified Grain method) Subcooled liquid VP: 3.29E-005 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): 847.2 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1164.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.300E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -7.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9982 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7351 (weeks-months) Biowin4 (Primary Survey Model) : 3.7072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6521 Biowin6 (MITI Non-Linear Model): 0.6903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1097 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): 0.00439 Pa (3.29E-005 mm Hg) Log Koa (Koawin est ): 9.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000684 Octanol/air (Koa) model: 0.000946 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0241 Mackay model : 0.0519 Octanol/air (Koa) model: 0.0704 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.2114 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.752 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.038 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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 = 0.907 (BCF = 8.074) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 7.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.024E+006 hours (4.268E+004 days) Half-Life from Model Lake : 1.117E+007 hours (4.656E+005 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.00732 7.5 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0931 8.1e+003 0 Persistence Time: 1.45e+003 hr
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