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6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-isopropyl-N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}hexanamide
Cc1ccc(cc1)c2nc(on2)CN(C(C)C)C(=O)CCCCCN3C(=O)c4ccccc4C3=O
InChI=1S/C27H30N4O4/c1-18(2)31(17-23-28-25(29-35-23)20-14-12-19(3)13-15-20)24(32)11-5-4-8-16-30-26(33)21-9-6-7-10-22(21)27(30)34/h6-7,9-10,12-15,18H,4-5,8,11,16-17H2,1-3H3
UXWHGCXMLGZWIU-UHFFFAOYSA-N
CSID:1671159, http://www.chemspider.com/Chemical-Structure.1671159.html (accessed 14:35, May 1, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 709.73 (Adapted Stein & Brown method) Melting Pt (deg C): 310.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-017 (Modified Grain method) Subcooled liquid VP: 9.16E-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): 0.08075 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.063236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.431E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -15.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7864 Biowin2 (Non-Linear Model) : 0.3866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0214 (months ) Biowin4 (Primary Survey Model) : 3.3000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3243 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0694 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): 1.22E-011 Pa (9.16E-014 mm Hg) Log Koa (Koawin est ): 20.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E+005 Octanol/air (Koa) model: 1.45E+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 = 64.0338 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.004 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 : 1.076E+005 Log Koc: 5.032 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 = 3.006 (BCF = 1014) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 2.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.759E+014 hours (1.983E+013 days) Half-Life from Model Lake : 5.192E+015 hours (2.163E+014 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.000259 4.01 1000 Water 6.85 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.3e+003 hr
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