Try beta.chemspider
2-{[(2,5-Dimethylbenzyl)sulfanyl]methyl}-1H-benzimidazole
Cc1ccc(c(c1)CSCc2[nH]c3ccccc3n2)C
InChI=1S/C17H18N2S/c1-12-7-8-13(2)14(9-12)10-20-11-17-18-15-5-3-4-6-16(15)19-17/h3-9H,10-11H2,1-2H3,(H,18,19)
DPHCFZKFUWXVEC-UHFFFAOYSA-N
CSID:830084, http://www.chemspider.com/Chemical-Structure.830084.html (accessed 08:06, Jun 4, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.47 (Adapted Stein & Brown method) Melting Pt (deg C): 203.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-010 (Modified Grain method) Subcooled liquid VP: 3.18E-008 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): 1.592 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22206 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.547E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -7.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7224 Biowin2 (Non-Linear Model) : 0.5381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4254 (weeks-months) Biowin4 (Primary Survey Model) : 3.3032 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0990 Biowin6 (MITI Non-Linear Model): 0.0119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5901 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): 4.24E-006 Pa (3.18E-008 mm Hg) Log Koa (Koawin est ): 12.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.708 Octanol/air (Koa) model: 0.662 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.5023 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.713E+004 Log Koc: 4.827 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 = 2.897 (BCF = 788.1) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 4.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.321E+006 hours (9.669E+004 days) Half-Life from Model Lake : 2.532E+007 hours (1.055E+006 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 0.0424 2.11 1000 Water 12.1 900 1000 Soil 74.6 1.8e+003 1000 Sediment 13.3 8.1e+003 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight