Try beta.chemspider
5-Amino-6-bromo-1H,3H-benzo[de]isochromene-1,3-dione
c1cc2c3c(c1)C(=O)OC(=O)c3cc(c2Br)N
InChI=1S/C12H6BrNO3/c13-10-5-2-1-3-6-9(5)7(4-8(10)14)12(16)17-11(6)15/h1-4H,14H2
IWFWMRLHSLBXCQ-UHFFFAOYSA-N
CSID:269703, http://www.chemspider.com/Chemical-Structure.269703.html (accessed 11:33, Jun 10, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.45 (Adapted Stein & Brown method) Melting Pt (deg C): 156.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-007 (Modified Grain method) Subcooled liquid VP: 3.49E-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): 0.87 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 218.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.936E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -8.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.058 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2644 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2827 (weeks-months) Biowin4 (Primary Survey Model) : 3.1644 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1149 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1765 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): 0.000465 Pa (3.49E-006 mm Hg) Log Koa (Koawin est ): 12.058 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00645 Octanol/air (Koa) model: 0.281 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.189 Mackay model : 0.34 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5277 E-12 cm3/molecule-sec Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 335.9 Log Koc: 2.526 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 = 2.082 (BCF = 120.8) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 8.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148E+007 hours (4.781E+005 days) Half-Life from Model Lake : 1.252E+008 hours (5.216E+006 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.000824 7.66 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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