2-(2-Isopropoxyethyl) 5-methyl 3,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2,5-dicarboxylate
Cc1c2c([nH]c1C(=O)OCCOC(C)C)CC(C(C2=O)C(=O)OC)C
InChI=1S/C18H25NO6/c1-9(2)24-6-7-25-18(22)15-11(4)14-12(19-15)8-10(3)13(16(14)20)17(21)23-5/h9-10,13,19H,6-8H2,1-5H3
HNLIFRRBNSDTJQ-UHFFFAOYSA-N
CSID:2487921, http://www.chemspider.com/Chemical-Structure.2487921.html (accessed 22:13, Mar 28, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.87 (Adapted Stein & Brown method) Melting Pt (deg C): 159.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-008 (Modified Grain method) Subcooled liquid VP: 1.23E-006 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): 55.61 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1306.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.307E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -12.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6974 Biowin2 (Non-Linear Model) : 0.9692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5222 (weeks-months) Biowin4 (Primary Survey Model) : 3.6296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5339 Biowin6 (MITI Non-Linear Model): 0.2245 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3162 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): 0.000164 Pa (1.23E-006 mm Hg) Log Koa (Koawin est ): 14.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0183 Octanol/air (Koa) model: 224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.398 Mackay model : 0.594 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.5775 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.264 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.69 Log Koc: 1.753 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.228E-002 L/mol-sec Kb Half-Life at pH 8: 97.499 days Kb Half-Life at pH 7: 2.669 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.298 (BCF = 1.986) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 6.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.671E+011 hours (6.96E+009 days) Half-Life from Model Lake : 1.822E+012 hours (7.593E+010 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 1.01e-007 2.53 1000 Water 17.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.61e+003 hr
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