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3-[(4,5-Dichloro-1H-imidazol-1-yl)methyl]benzonitrile
c1cc(cc(c1)C#N)Cn2cnc(c2Cl)Cl
InChI=1S/C11H7Cl2N3/c12-10-11(13)16(7-15-10)6-9-3-1-2-8(4-9)5-14/h1-4,7H,6H2
CHMQEOQEGVDERO-UHFFFAOYSA-N
CSID:2058746, http://www.chemspider.com/Chemical-Structure.2058746.html (accessed 04:30, Jul 8, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.29 (Adapted Stein & Brown method) Melting Pt (deg C): 152.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-007 (Modified Grain method) Subcooled liquid VP: 6.91E-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): 25.55 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.544E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -5.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5697 Biowin2 (Non-Linear Model) : 0.5105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1465 (months ) Biowin4 (Primary Survey Model) : 3.0881 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0315 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4529 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): 0.000921 Pa (6.91E-006 mm Hg) Log Koa (Koawin est ): 9.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00326 Octanol/air (Koa) model: 0.000247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.207 Octanol/air (Koa) model: 0.0194 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6371 E-12 cm3/molecule-sec Half-Life = 2.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.679 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1076 Log Koc: 3.032 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 = 1.725 (BCF = 53.12) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 3.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.71E+004 hours (1129 days) Half-Life from Model Lake : 2.958E+005 hours (1.233E+004 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.151 55.4 1000 Water 11 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.394 1.3e+004 0 Persistence Time: 2.44e+003 hr
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