Try beta.chemspider
Decyl 2-(3,4-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate
CCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C2=O)c3ccc(c(c3)C)C
InChI=1S/C27H33NO4/c1-4-5-6-7-8-9-10-11-16-32-27(31)21-13-15-23-24(18-21)26(30)28(25(23)29)22-14-12-19(2)20(3)17-22/h12-15,17-18H,4-11,16H2,1-3H3
LRUYIRWSJUGJCW-UHFFFAOYSA-N
CSID:1370139, http://www.chemspider.com/Chemical-Structure.1370139.html (accessed 12:24, May 2, 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) = 7.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.41 (Adapted Stein & Brown method) Melting Pt (deg C): 269.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-014 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 0.0009579 log Kow used: 7.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6695e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.507E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.36 (KowWin est) Log Kaw used: -6.665 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9321 Biowin2 (Non-Linear Model) : 0.9802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5255 (weeks-months) Biowin4 (Primary Survey Model) : 3.5803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3374 Biowin6 (MITI Non-Linear Model): 0.0845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4716 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): 2.71E-009 Pa (2.03E-011 mm Hg) Log Koa (Koawin est ): 14.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+003 Octanol/air (Koa) model: 26 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 = 53.2954 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.408 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 : 2.21E+004 Log Koc: 4.344 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.421E-001 L/mol-sec Kb Half-Life at pH 8: 18.146 days Kb Half-Life at pH 7: 181.461 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.821 (BCF = 662.3) log Kow used: 7.36 (estimated) Volatilization from Water: Henry LC: 5.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.31E+005 hours (9625 days) Half-Life from Model Lake : 2.52E+006 hours (1.05E+005 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.0563 4.82 1000 Water 1.94 900 1000 Soil 30.8 1.8e+003 1000 Sediment 67.2 8.1e+003 0 Persistence Time: 3.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight