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1-(1-{2-[(3-Chlorobenzyl)oxy]phenyl}vinyl)-1H-imidazole
C=C(c1ccccc1OCc2cccc(c2)Cl)n3ccnc3
InChI=1S/C18H15ClN2O/c1-14(21-10-9-20-13-21)17-7-2-3-8-18(17)22-12-15-5-4-6-16(19)11-15/h2-11,13H,1,12H2
WHPAGCJNPTUGGD-UHFFFAOYSA-N
CSID:2777, http://www.chemspider.com/Chemical-Structure.2777.html (accessed 11:56, Apr 24, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.19 (Adapted Stein & Brown method) Melting Pt (deg C): 176.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-008 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 2.024 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.70037 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.222E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -6.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5491 Biowin2 (Non-Linear Model) : 0.2366 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2477 (months ) Biowin4 (Primary Survey Model) : 3.3111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0360 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5923 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): 5.47E-005 Pa (4.1E-007 mm Hg) Log Koa (Koawin est ): 10.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0549 Octanol/air (Koa) model: 0.0183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.814 Octanol/air (Koa) model: 0.594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.7229 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.100 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.302E+004 Log Koc: 4.724 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 = 2.654 (BCF = 450.6) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 7.52E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.373E+005 hours (5719 days) Half-Life from Model Lake : 1.497E+006 hours (6.24E+004 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.729 1000 Water 11.7 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 8.33 1.3e+004 0 Persistence Time: 1.89e+003 hr
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