Try beta.chemspider
4,5-Dichloro-1H-imidazole
c1[nH]c(c(n1)Cl)Cl
InChI=1S/C3H2Cl2N2/c4-2-3(5)7-1-6-2/h1H,(H,6,7)
QAJJXHRQPLATMK-UHFFFAOYSA-N
CSID:123480, http://www.chemspider.com/Chemical-Structure.123480.html (accessed 07:50, Jul 7, 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) = 1.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.37 (Adapted Stein & Brown method) Melting Pt (deg C): 76.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0009 (Modified Grain method) Subcooled liquid VP: 0.00277 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): 6090 log Kow used: 1.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 910.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.663E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.35 (KowWin est) Log Kaw used: -4.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3175 Biowin2 (Non-Linear Model) : 0.0489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4833 (weeks-months) Biowin4 (Primary Survey Model) : 3.3194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3252 Biowin6 (MITI Non-Linear Model): 0.1485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0639 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): 0.369 Pa (0.00277 mm Hg) Log Koa (Koawin est ): 5.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E-006 Octanol/air (Koa) model: 6.53E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000293 Mackay model : 0.000649 Octanol/air (Koa) model: 5.23E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0689 E-12 cm3/molecule-sec Half-Life = 3.485 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.823 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000471 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.04 Log Koc: 1.416 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 = 0.338 (BCF = 2.176) log Kow used: 1.35 (estimated) Volatilization from Water: Henry LC: 2.06E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 333.8 hours (13.91 days) Half-Life from Model Lake : 3740 hours (155.8 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.8 83.6 1000 Water 43 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 675 hr
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