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2-Oxo-1,2-dihydrobenzo[cd]indole-5,6-dicarboxylate
[O-]C(=O)c1ccc2c3c1c(ccc3C(=O)N2)C([O-])=O
InChI=1S/C13H7NO5/c15-11-5-1-2-6(12(16)17)9-7(13(18)19)3-4-8(14-11)10(5)9/h1-4H,(H,14,15)(H,16,17)(H,18,19)/p-2
DLPXYTSBPSCSBU-UHFFFAOYSA-L
CSID:4831931, http://www.chemspider.com/Chemical-Structure.4831931.html (accessed 07:10, Aug 3, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.32 (Adapted Stein & Brown method) Melting Pt (deg C): 232.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-011 (Modified Grain method) Subcooled liquid VP: 2.29E-009 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): 41.96 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.081E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -17.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1890 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7523 (weeks ) Biowin4 (Primary Survey Model) : 3.6976 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8604 Biowin6 (MITI Non-Linear Model): 0.7952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4176 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.05E-007 Pa (2.29E-009 mm Hg) Log Koa (Koawin est ): 18.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83 Octanol/air (Koa) model: 2.03E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5085 E-12 cm3/molecule-sec Half-Life = 3.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 287.9 Log Koc: 2.459 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 2.19E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.288E+015 hours (1.786E+014 days) Half-Life from Model Lake : 4.677E+016 hours (1.949E+015 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 2.57e-009 73.2 1000 Water 24.3 360 1000 Soil 75.6 720 1000 Sediment 0.0753 3.24e+003 0 Persistence Time: 695 hr
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