- Double-bond stereo
(2E)-1-(1H-Imidazol-1-yl)-3-phenyl-2-propen-1-one
c1ccc(cc1)/C=C/C(=O)n2ccnc2
InChI=1S/C12H10N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+
XVGXMXZUJNAGFZ-VOTSOKGWSA-N
CSID:4512938, http://www.chemspider.com/Chemical-Structure.4512938.html (accessed 17:57, Mar 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.56 (Adapted Stein & Brown method) Melting Pt (deg C): 123.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.01E-006 (Modified Grain method) Subcooled liquid VP: 4.77E-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): 1509 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4402.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.660E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -5.787 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7813 Biowin2 (Non-Linear Model) : 0.8801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7831 (weeks ) Biowin4 (Primary Survey Model) : 3.5666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2005 Biowin6 (MITI Non-Linear Model): 0.1017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1438 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): 0.00636 Pa (4.77E-005 mm Hg) Log Koa (Koawin est ): 7.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000472 Octanol/air (Koa) model: 7.89E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0168 Mackay model : 0.0364 Octanol/air (Koa) model: 0.000631 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5732 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 60.2332 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.229 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.131 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.5 Log Koc: 2.372 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 = 0.627 (BCF = 4.234) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 3.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.066E+004 hours (860.9 days) Half-Life from Model Lake : 2.255E+005 hours (9396 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.286 3.81 1000 Water 32.1 360 1000 Soil 67.6 720 1000 Sediment 0.0876 3.24e+003 0 Persistence Time: 468 hr
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