Try beta.chemspider
(6,8-Dibromo-2-oxobenzo[cd]indol-1(2H)-yl)acetic acid
c1cc2c(cc(c3c2c(c1)C(=O)N3CC(=O)O)Br)Br
InChI=1S/C13H7Br2NO3/c14-8-4-9(15)12-11-6(8)2-1-3-7(11)13(19)16(12)5-10(17)18/h1-4H,5H2,(H,17,18)
JIOHBVYJPBAOKF-UHFFFAOYSA-N
CSID:998403, http://www.chemspider.com/Chemical-Structure.998403.html (accessed 14:42, Jul 6, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.25 (Adapted Stein & Brown method) Melting Pt (deg C): 212.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-010 (Modified Grain method) Subcooled liquid VP: 2.71E-008 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): 0.8501 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.252 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 : 2.61E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.627E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -10.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6264 Biowin2 (Non-Linear Model) : 0.0773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3867 (weeks-months) Biowin4 (Primary Survey Model) : 3.5762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2904 Biowin6 (MITI Non-Linear Model): 0.0657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0993 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): 3.61E-006 Pa (2.71E-008 mm Hg) Log Koa (Koawin est ): 13.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.83 Octanol/air (Koa) model: 21.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8012 E-12 cm3/molecule-sec Half-Life = 1.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.453 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 216.3 Log Koc: 2.335 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: 2.97 (estimated) Volatilization from Water: Henry LC: 2.61E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.402E+009 hours (1.834E+008 days) Half-Life from Model Lake : 4.802E+010 hours (2.001E+009 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 9.41e-005 32.9 1000 Water 13 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.276 8.1e+003 0 Persistence Time: 1.77e+003 hr
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