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2-Phenyl-1H-imidazole-4-carbaldehyde
c1ccc(cc1)c2[nH]cc(n2)C=O
InChI=1S/C10H8N2O/c13-7-9-6-11-10(12-9)8-4-2-1-3-5-8/h1-7H,(H,11,12)
LFKJFIOTRHYONM-UHFFFAOYSA-N
CSID:2777556, http://www.chemspider.com/Chemical-Structure.2777556.html (accessed 00:37, May 14, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.01 (Adapted Stein & Brown method) Melting Pt (deg C): 141.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-007 (Modified Grain method) Subcooled liquid VP: 7.43E-006 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): 2907 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3609.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.835E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -7.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0783 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8630 (weeks ) Biowin4 (Primary Survey Model) : 3.8008 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6606 Biowin6 (MITI Non-Linear Model): 0.7348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6043 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): 0.000991 Pa (7.43E-006 mm Hg) Log Koa (Koawin est ): 9.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00303 Octanol/air (Koa) model: 0.00029 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0986 Mackay model : 0.195 Octanol/air (Koa) model: 0.0227 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3103 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.853 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.53 Log Koc: 1.861 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 = 0.486 (BCF = 3.059) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 7.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.069E+006 hours (4.452E+004 days) Half-Life from Model Lake : 1.166E+007 hours (4.857E+005 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0165 7.71 1000 Water 28.8 360 1000 Soil 71.1 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 648 hr
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