Try beta.chemspider
1-(4-Methylphenyl)-2-[4-(4-methylphenyl)-2-{[4-(trifluoromethyl)benzyl]sulfanyl}-1H-imidazol-1-yl]ethanone
Cc1ccc(cc1)c2cn(c(n2)SCc3ccc(cc3)C(F)(F)F)CC(=O)c4ccc(cc4)C
InChI=1S/C27H23F3N2OS/c1-18-3-9-21(10-4-18)24-15-32(16-25(33)22-11-5-19(2)6-12-22)26(31-24)34-17-20-7-13-23(14-8-20)27(28,29)30/h3-15H,16-17H2,1-2H3
ADOCROZTAICRSJ-UHFFFAOYSA-N
CSID:4286206, http://www.chemspider.com/Chemical-Structure.4286206.html (accessed 15:41, Aug 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) = 8.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.24 (Adapted Stein & Brown method) Melting Pt (deg C): 262.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.77E-011 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): 0.0001112 log Kow used: 8.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2886e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.767E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.12 (KowWin est) Log Kaw used: -9.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1145 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4521 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7207 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3642 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5213 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): 6.36E-009 Pa (4.77E-011 mm Hg) Log Koa (Koawin est ): 17.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 472 Octanol/air (Koa) model: 3.88E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.4341 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.274 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.04E+007 Log Koc: 7.017 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 = 2.437 (BCF = 273.8) log Kow used: 8.12 (estimated) Volatilization from Water: Henry LC: 2.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.291E+007 hours (2.621E+006 days) Half-Life from Model Lake : 6.863E+008 hours (2.86E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.015 4.55 1000 Water 0.721 4.32e+003 1000 Soil 42.2 8.64e+003 1000 Sediment 57 3.89e+004 0 Persistence Time: 1.13e+004 hr
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