Try beta.chemspider
2-{[4-(1,3-Benzodioxol-5-yl)-1-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
c1cc(ccc1NC(=O)CSc2nc(cn2c3ccc(c(c3)Cl)F)c4ccc5c(c4)OCO5)F
InChI=1S/C24H16ClF2N3O3S/c25-18-10-17(6-7-19(18)27)30-11-20(14-1-8-21-22(9-14)33-13-32-21)29-24(30)34-12-23(31)28-16-4-2-15(26)3-5-16/h1-11H,12-13H2,(H,28,31)
IKQOHKGVBFOYLU-UHFFFAOYSA-N
CSID:2591479, http://www.chemspider.com/Chemical-Structure.2591479.html (accessed 01:54, Apr 27, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.90 (Adapted Stein & Brown method) Melting Pt (deg C): 301.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-016 (Modified Grain method) Subcooled liquid VP: 2.93E-013 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): 0.06698 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.328E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -17.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7774 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0024 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1740 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4512 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7266 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): 3.91E-011 Pa (2.93E-013 mm Hg) Log Koa (Koawin est ): 21.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.68E+004 Octanol/air (Koa) model: 1.59E+009 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 = 305.0214 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.248 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs 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 : 1.189E+004 Log Koc: 4.075 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 = 2.933 (BCF = 857.4) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 1.98E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.611E+015 hours (2.755E+014 days) Half-Life from Model Lake : 7.213E+016 hours (3.005E+015 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 2.11e-006 0.588 1000 Water 3.32 4.32e+003 1000 Soil 88.2 8.64e+003 1000 Sediment 8.53 3.89e+004 0 Persistence Time: 8.89e+003 hr
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