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Hexyl 2-(2-methoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate
CCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C2=O)c3ccccc3OC
InChI=1S/C22H23NO5/c1-3-4-5-8-13-28-22(26)15-11-12-16-17(14-15)21(25)23(20(16)24)18-9-6-7-10-19(18)27-2/h6-7,9-12,14H,3-5,8,13H2,1-2H3
WIMLVZGXOBORBC-UHFFFAOYSA-N
CSID:1370071, http://www.chemspider.com/Chemical-Structure.1370071.html (accessed 09:14, May 13, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.45 (Adapted Stein & Brown method) Melting Pt (deg C): 247.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-012 (Modified Grain method) Subcooled liquid VP: 3.21E-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): 1.383 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.427E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -8.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9805 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7367 (weeks-months) Biowin4 (Primary Survey Model) : 3.8726 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4218 Biowin6 (MITI Non-Linear Model): 0.1558 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1710 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): 4.28E-008 Pa (3.21E-010 mm Hg) Log Koa (Koawin est ): 12.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 70.1 Octanol/air (Koa) model: 0.815 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.7143 E-12 cm3/molecule-sec Half-Life = 0.543 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.511 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 : 518.2 Log Koc: 2.715 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 = 2.419 (BCF = 262.6) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 8.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.383E+007 hours (5.761E+005 days) Half-Life from Model Lake : 1.508E+008 hours (6.285E+006 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.24 13 1000 Water 13.9 900 1000 Soil 82.2 1.8e+003 1000 Sediment 3.69 8.1e+003 0 Persistence Time: 1.39e+003 hr
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