Try beta.chemspider
N~2~-{[4-Methyl-2,5-dioxo-4-(2-phenylethyl)-1-imidazolidinyl]acetyl}-N-(2,3,4-trifluorophenyl)glycinamide
CC1(C(=O)N(C(=O)N1)CC(=O)NCC(=O)Nc2ccc(c(c2F)F)F)CCc3ccccc3
InChI=1S/C22H21F3N4O4/c1-22(10-9-13-5-3-2-4-6-13)20(32)29(21(33)28-22)12-17(31)26-11-16(30)27-15-8-7-14(23)18(24)19(15)25/h2-8H,9-12H2,1H3,(H,26,31)(H,27,30)(H,28,33)
CRSNCZFGTKNJAC-UHFFFAOYSA-N
CSID:11028618, http://www.chemspider.com/Chemical-Structure.11028618.html (accessed 06:00, May 9, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 744.85 (Adapted Stein & Brown method) Melting Pt (deg C): 326.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-018 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 51.99 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.670E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -18.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4834 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5831 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4147 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1401 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2071 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): 1.39E-012 Pa (1.04E-014 mm Hg) Log Koa (Koawin est ): 19.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+006 Octanol/air (Koa) model: 2.13E+007 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 = 26.0208 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.933 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 : 1.681E+005 Log Koc: 5.225 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 = 0.543 (BCF = 3.491) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 1.15E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+017 hours (4.562E+015 days) Half-Life from Model Lake : 1.194E+018 hours (4.976E+016 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 1.65e-005 9.87 1000 Water 34.4 4.32e+003 1000 Soil 65.5 8.64e+003 1000 Sediment 0.0965 3.89e+004 0 Persistence Time: 2.21e+003 hr
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