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Hexyl 2-(3-chloro-4-methylphenyl)-1,3-dioxo-5-isoindolinecarboxylate
CCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C2=O)c3ccc(c(c3)Cl)C
InChI=1S/C22H22ClNO4/c1-3-4-5-6-11-28-22(27)15-8-10-17-18(12-15)21(26)24(20(17)25)16-9-7-14(2)19(23)13-16/h7-10,12-13H,3-6,11H2,1-2H3
AAHJYEVKRBEZTM-UHFFFAOYSA-N
CSID:1370118, http://www.chemspider.com/Chemical-Structure.1370118.html (accessed 01:13, Jun 16, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.09 (Adapted Stein & Brown method) Melting Pt (deg C): 250.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-013 (Modified Grain method) Subcooled liquid VP: 2.16E-010 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): 0.06289 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.283E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -7.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.822 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7120 Biowin2 (Non-Linear Model) : 0.8600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4726 (weeks-months) Biowin4 (Primary Survey Model) : 3.5350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2107 Biowin6 (MITI Non-Linear Model): 0.0267 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6060 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): 2.88E-008 Pa (2.16E-010 mm Hg) Log Koa (Koawin est ): 12.822 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 104 Octanol/air (Koa) model: 1.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4789 E-12 cm3/molecule-sec Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.946 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 : 1910 Log Koc: 3.281 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.924E-001 L/mol-sec Kb Half-Life at pH 8: 8.083 days Kb Half-Life at pH 7: 80.832 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.527 (BCF = 3366) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.027E+006 hours (4.279E+004 days) Half-Life from Model Lake : 1.12E+007 hours (4.668E+005 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.171 13.9 1000 Water 6.56 900 1000 Soil 52.1 1.8e+003 1000 Sediment 41.1 8.1e+003 0 Persistence Time: 2.16e+003 hr
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