Try beta.chemspider
Heptyl 2-(2-methoxyphenyl)-1,3-dioxo-5-isoindolinecarboxylate
CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C2=O)c3ccccc3OC
InChI=1S/C23H25NO5/c1-3-4-5-6-9-14-29-23(27)16-12-13-17-18(15-16)22(26)24(21(17)25)19-10-7-8-11-20(19)28-2/h7-8,10-13,15H,3-6,9,14H2,1-2H3
QEIGHROVOIUKCT-UHFFFAOYSA-N
CSID:1370068, http://www.chemspider.com/Chemical-Structure.1370068.html (accessed 07:55, Apr 26, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.06 (Adapted Stein & Brown method) Melting Pt (deg C): 253.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-013 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 0.4316 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.305E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -8.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9738 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7057 (weeks-months) Biowin4 (Primary Survey Model) : 3.8523 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4295 Biowin6 (MITI Non-Linear Model): 0.1591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1970 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): 2.13E-008 Pa (1.6E-010 mm Hg) Log Koa (Koawin est ): 12.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 141 Octanol/air (Koa) model: 1.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1274 E-12 cm3/molecule-sec Half-Life = 0.506 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.075 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 : 955.8 Log Koc: 2.980 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 = 2.797 (BCF = 627.3) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.058E+007 hours (4.41E+005 days) Half-Life from Model Lake : 1.155E+008 hours (4.811E+006 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.23 12.2 1000 Water 12.7 900 1000 Soil 76.6 1.8e+003 1000 Sediment 10.5 8.1e+003 0 Persistence Time: 1.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight