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N-[4-Chloro-3-(trifluoromethyl)phenyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanamide
CC(C)CC(C(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)N2C(=O)c3ccccc3C2=O
InChI=1S/C21H18ClF3N2O3/c1-11(2)9-17(27-19(29)13-5-3-4-6-14(13)20(27)30)18(28)26-12-7-8-16(22)15(10-12)21(23,24)25/h3-8,10-11,17H,9H2,1-2H3,(H,26,28)
LFFACLDHCGAAMI-UHFFFAOYSA-N
CSID:2068882, http://www.chemspider.com/Chemical-Structure.2068882.html (accessed 23:56, Jul 6, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.38 (Adapted Stein & Brown method) Melting Pt (deg C): 267.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-014 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 0.06336 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0099538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.775E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -10.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0459 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4556 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4020 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2669 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): 3.25E-009 Pa (2.44E-011 mm Hg) Log Koa (Koawin est ): 15.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 922 Octanol/air (Koa) model: 1.27E+003 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 = 15.8365 E-12 cm3/molecule-sec Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.105 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 : 9037 Log Koc: 3.956 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 = 3.305 (BCF = 2018) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 7.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.633E+009 hours (6.805E+007 days) Half-Life from Model Lake : 1.782E+010 hours (7.423E+008 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.0302 16.2 1000 Water 2.91 4.32e+003 1000 Soil 75.3 8.64e+003 1000 Sediment 21.8 3.89e+004 0 Persistence Time: 8.46e+003 hr
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