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6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethyl}hexanamide
Cc1c(c2cccc(c2[nH]1)C(F)(F)F)CCNC(=O)CCCCCN3C(=O)c4ccccc4C3=O
InChI=1S/C26H26F3N3O3/c1-16-17(18-10-7-11-21(23(18)31-16)26(27,28)29)13-14-30-22(33)12-3-2-6-15-32-24(34)19-8-4-5-9-20(19)25(32)35/h4-5,7-11,31H,2-3,6,12-15H2,1H3,(H,30,33)
ONTGNRSGDICURX-UHFFFAOYSA-N
CSID:1423502, http://www.chemspider.com/Chemical-Structure.1423502.html (accessed 18:49, May 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 731.27 (Adapted Stein & Brown method) Melting Pt (deg C): 320.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-017 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 0.01165 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00098468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.93E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.142E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -15.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.514 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3155 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4094 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9412 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2137 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7374 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): 3.21E-012 Pa (2.41E-014 mm Hg) Log Koa (Koawin est ): 21.514 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E+005 Octanol/air (Koa) model: 8.02E+008 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 = 103.2214 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.243 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 : 1.079E+006 Log Koc: 6.033 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 = 2.701 (BCF = 502.4) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 3.93E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.283E+014 hours (1.368E+013 days) Half-Life from Model Lake : 3.581E+015 hours (1.492E+014 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.000415 2.49 1000 Water 1.6 4.32e+003 1000 Soil 65.4 8.64e+003 1000 Sediment 33 3.89e+004 0 Persistence Time: 1.18e+004 hr
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