N-{1-[2-(5-Chloro-1H-indol-3-yl)ethyl]-2,5-dioxo-4-(trifluoromethyl)-4-imidazolidinyl}benzamide
c1ccc(cc1)C(=O)NC2(C(=O)N(C(=O)N2)CCc3c[nH]c4c3cc(cc4)Cl)C(F)(F)F
InChI=1S/C21H16ClF3N4O3/c22-14-6-7-16-15(10-14)13(11-26-16)8-9-29-18(31)20(21(23,24)25,28-19(29)32)27-17(30)12-4-2-1-3-5-12/h1-7,10-11,26H,8-9H2,(H,27,30)(H,28,32)
YVVMHRZHIILQMA-UHFFFAOYSA-N
CSID:4089955, http://www.chemspider.com/Chemical-Structure.4089955.html (accessed 03:25, Apr 19, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.12 (Adapted Stein & Brown method) Melting Pt (deg C): 313.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-017 (Modified Grain method) Subcooled liquid VP: 6.56E-014 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): 0.6246 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.82E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.731E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -15.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0324 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1332 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7257 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3505 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2048 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): 8.75E-012 Pa (6.56E-014 mm Hg) Log Koa (Koawin est ): 19.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43E+005 Octanol/air (Koa) model: 4.33E+006 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 = 129.0706 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 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 : 2.277E+005 Log Koc: 5.357 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 = 2.261 (BCF = 182.3) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 9.82E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.285E+014 hours (5.356E+012 days) Half-Life from Model Lake : 1.402E+015 hours (5.843E+013 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.000545 1.99 1000 Water 4.28 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.23 3.89e+004 0 Persistence Time: 7.82e+003 hr
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