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5-(6-Chloro-1H-benzimidazol-2-yl)-2-furaldehyde
c1cc2c(cc1Cl)[nH]c(n2)c3ccc(o3)C=O
InChI=1S/C12H7ClN2O2/c13-7-1-3-9-10(5-7)15-12(14-9)11-4-2-8(6-16)17-11/h1-6H,(H,14,15)
JFFBGHFFVBSIAL-UHFFFAOYSA-N
CSID:2325566, http://www.chemspider.com/Chemical-Structure.2325566.html (accessed 00:15, Jul 6, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.45 (Adapted Stein & Brown method) Melting Pt (deg C): 193.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-009 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 187.3 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 203.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.193E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -8.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7323 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4698 (weeks-months) Biowin4 (Primary Survey Model) : 3.5232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4370 Biowin6 (MITI Non-Linear Model): 0.1870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0792 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): 1.92E-005 Pa (1.44E-007 mm Hg) Log Koa (Koawin est ): 11.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.156 Octanol/air (Koa) model: 0.0349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.926 Octanol/air (Koa) model: 0.736 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.2232 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 707.2 Log Koc: 2.850 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 = 1.211 (BCF = 16.27) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 5.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.772E+007 hours (7.382E+005 days) Half-Life from Model Lake : 1.933E+008 hours (8.053E+006 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.00378 4.41 1000 Water 16.4 900 1000 Soil 83.5 1.8e+003 1000 Sediment 0.129 8.1e+003 0 Persistence Time: 1.62e+003 hr
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