Try beta.chemspider
Pentadecyl 1,3-dioxo-2-phenyl-5-isoindolinecarboxylate
CCCCCCCCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(C2=O)c3ccccc3
InChI=1S/C30H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-35-30(34)24-20-21-26-27(23-24)29(33)31(28(26)32)25-18-15-14-16-19-25/h14-16,18-21,23H,2-13,17,22H2,1H3
XCBOTIGPSBPYAW-UHFFFAOYSA-N
CSID:2694998, http://www.chemspider.com/Chemical-Structure.2694998.html (accessed 18:47, May 21, 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) = 8.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.23 (Adapted Stein & Brown method) Melting Pt (deg C): 285.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-015 (Modified Grain method) Subcooled liquid VP: 2.45E-012 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): 3.571e-005 log Kow used: 8.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7765e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.579E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.72 (KowWin est) Log Kaw used: -6.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9308 Biowin2 (Non-Linear Model) : 0.9811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6042 (weeks-months) Biowin4 (Primary Survey Model) : 3.6615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3928 Biowin6 (MITI Non-Linear Model): 0.1390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4292 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): 3.27E-010 Pa (2.45E-012 mm Hg) Log Koa (Koawin est ): 14.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E+003 Octanol/air (Koa) model: 176 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 = 32.7695 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.917 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 : 1.761E+005 Log Koc: 5.246 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 = 0.957 (BCF = 9.049) log Kow used: 8.72 (estimated) Volatilization from Water: Henry LC: 1.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.149E+004 hours (2979 days) Half-Life from Model Lake : 7.8E+005 hours (3.25E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0779 7.83 1000 Water 1.81 900 1000 Soil 31.5 1.8e+003 1000 Sediment 66.6 8.1e+003 0 Persistence Time: 3.33e+003 hr
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