Dimethyl 6-nitro-2-oxo-1,2-dihydro-3H-indole-3,3-dicarboxylate
[O-][N+](=O)c1ccc2c(c1)NC(=O)C2(C(=O)OC)C(=O)OC
InChI=1S/C12H10N2O7/c1-20-10(16)12(11(17)21-2)7-4-3-6(14(18)19)5-8(7)13-9(12)15/h3-5H,1-2H3,(H,13,15)
KCFWYXKAPVHBLQ-UHFFFAOYSA-N
CSID:8907851, http://www.chemspider.com/Chemical-Structure.8907851.html (accessed 22:12, Apr 17, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.41 (Adapted Stein & Brown method) Melting Pt (deg C): 188.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) Subcooled liquid VP: 5.7E-007 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): 168.2 log Kow used: 0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7291.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.578E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -14.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6770 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3935 (weeks-months) Biowin4 (Primary Survey Model) : 3.8248 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5564 Biowin6 (MITI Non-Linear Model): 0.1424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3818 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): 7.6E-005 Pa (5.7E-007 mm Hg) Log Koa (Koawin est ): 14.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0395 Octanol/air (Koa) model: 201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.588 Mackay model : 0.759 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7367 E-12 cm3/molecule-sec Half-Life = 6.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 73.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.05 Log Koc: 1.044 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.676E-004 L/mol-sec Kb Half-Life at pH 8: 38.696 years Kb Half-Life at pH 7: 386.956 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.23 (estimated) Volatilization from Water: Henry LC: 5.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.985E+013 hours (8.27E+011 days) Half-Life from Model Lake : 2.165E+014 hours (9.021E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.07e-009 148 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 988 hr
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