Try beta.chemspider
2-Oxo-2-phenylethyl 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)benzoate
c1ccc(cc1)C(=O)COC(=O)c2cccc(c2)N3C(=O)C4CC=CCC4C3=O
InChI=1S/C23H19NO5/c25-20(15-7-2-1-3-8-15)14-29-23(28)16-9-6-10-17(13-16)24-21(26)18-11-4-5-12-19(18)22(24)27/h1-10,13,18-19H,11-12,14H2
ZJNLTCHYBDBCEP-UHFFFAOYSA-N
CSID:2134072, http://www.chemspider.com/Chemical-Structure.2134072.html (accessed 18:06, May 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.00 (Adapted Stein & Brown method) Melting Pt (deg C): 259.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-013 (Modified Grain method) Subcooled liquid VP: 6.94E-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): 72.17 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0426 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.335E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -10.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8713 Biowin2 (Non-Linear Model) : 0.9481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4784 (weeks-months) Biowin4 (Primary Survey Model) : 3.4975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2152 Biowin6 (MITI Non-Linear Model): 0.0252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3068 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): 9.25E-009 Pa (6.94E-011 mm Hg) Log Koa (Koawin est ): 12.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 324 Octanol/air (Koa) model: 0.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.3236 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 1388 Log Koc: 3.143 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.794E+000 L/mol-sec Kb Half-Life at pH 8: 2.871 days Kb Half-Life at pH 7: 28.707 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.013 (BCF = 0.9696) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 9.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.21E+009 hours (5.041E+007 days) Half-Life from Model Lake : 1.32E+010 hours (5.499E+008 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 0.0418 0.969 1000 Water 28.9 900 1000 Soil 70.9 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 919 hr
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