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6-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-ethylhexyl)hexanamide
CCCCC(CC)CNC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChI=1S/C22H32N2O3/c1-3-5-11-17(4-2)16-23-20(25)14-7-6-10-15-24-21(26)18-12-8-9-13-19(18)22(24)27/h8-9,12-13,17H,3-7,10-11,14-16H2,1-2H3,(H,23,25)
NGYKGQMJLKWUGF-UHFFFAOYSA-N
CSID:2067222, http://www.chemspider.com/Chemical-Structure.2067222.html (accessed 19:48, May 10, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.95 (Adapted Stein & Brown method) Melting Pt (deg C): 264.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-014 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 0.1323 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.123E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -11.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8888 Biowin2 (Non-Linear Model) : 0.9050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6201 (weeks-months) Biowin4 (Primary Survey Model) : 3.7848 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2077 Biowin6 (MITI Non-Linear Model): 0.0674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4963 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): 4.79E-009 Pa (3.59E-011 mm Hg) Log Koa (Koawin est ): 16.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 627 Octanol/air (Koa) model: 7.26E+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 = 47.9060 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.679 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 : 1.312E+004 Log Koc: 4.118 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 = 2.388 (BCF = 244.3) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 1.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.686E+009 hours (2.786E+008 days) Half-Life from Model Lake : 7.294E+010 hours (3.039E+009 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0298 5.36 1000 Water 7 900 1000 Soil 62.2 1.8e+003 1000 Sediment 30.8 8.1e+003 0 Persistence Time: 2.29e+003 hr
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