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2-{[4-(2-Methyl-2-propanyl)benzyl]sulfanyl}-1H-benzimidazole
CC(C)(C)c1ccc(cc1)CSc2[nH]c3ccccc3n2
InChI=1S/C18H20N2S/c1-18(2,3)14-10-8-13(9-11-14)12-21-17-19-15-6-4-5-7-16(15)20-17/h4-11H,12H2,1-3H3,(H,19,20)
KPROQHNYACYYHN-UHFFFAOYSA-N
CSID:725892, http://www.chemspider.com/Chemical-Structure.725892.html (accessed 05:05, Jun 1, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.48 (Adapted Stein & Brown method) Melting Pt (deg C): 204.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-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): 0.09791 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.617E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -7.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4225 Biowin2 (Non-Linear Model) : 0.0510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3320 (weeks-months) Biowin4 (Primary Survey Model) : 3.2666 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0908 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5076 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 ): 13.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.708 Octanol/air (Koa) model: 2.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.5995 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.7E+004 Log Koc: 4.987 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 = 3.916 (BCF = 8233) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 2.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.52E+005 hours (1.883E+004 days) Half-Life from Model Lake : 4.931E+006 hours (2.055E+005 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.0206 1.2 1000 Water 4.05 900 1000 Soil 37.2 1.8e+003 1000 Sediment 58.8 8.1e+003 0 Persistence Time: 2.52e+003 hr
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