Try beta.chemspider
2,2'-[1,4-Phenylenebis(methylenesulfanediyl)]bis(1-methyl-1H-imidazole)
Cn1ccnc1SCc2ccc(cc2)CSc3nccn3C
InChI=1S/C16H18N4S2/c1-19-9-7-17-15(19)21-11-13-3-5-14(6-4-13)12-22-16-18-8-10-20(16)2/h3-10H,11-12H2,1-2H3
SIWHAAWTSCWAQF-UHFFFAOYSA-N
CSID:2675855, http://www.chemspider.com/Chemical-Structure.2675855.html (accessed 10:35, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.72 (Adapted Stein & Brown method) Melting Pt (deg C): 212.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-010 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 0.5111 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9052 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.246E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -9.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5902 Biowin2 (Non-Linear Model) : 0.1566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4689 (weeks-months) Biowin4 (Primary Survey Model) : 3.3710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3158 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1012 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): 3.51E-006 Pa (2.63E-008 mm Hg) Log Koa (Koawin est ): 14.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.856 Octanol/air (Koa) model: 75.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.8424 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.475E+004 Log Koc: 4.394 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 = 3.088 (BCF = 1224) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 6.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.613E+008 hours (6.719E+006 days) Half-Life from Model Lake : 1.759E+009 hours (7.33E+007 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.00189 1.19 1000 Water 8.69 900 1000 Soil 74.6 1.8e+003 1000 Sediment 16.7 8.1e+003 0 Persistence Time: 2.13e+003 hr
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