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5-(1-Aziridinyl)-3-bromo-6H-anthra[1,9-cd][1,2]oxazol-6-one
c1ccc2c(c1)-c3c4c(c(cc(c4no3)Br)N5CC5)C2=O
InChI=1S/C16H9BrN2O2/c17-10-7-11(19-5-6-19)12-13-14(10)18-21-16(13)9-4-2-1-3-8(9)15(12)20/h1-4,7H,5-6H2
CNDVXLXJVIAWQM-UHFFFAOYSA-N
CSID:1680685, http://www.chemspider.com/Chemical-Structure.1680685.html (accessed 22:45, May 2, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.26 (Adapted Stein & Brown method) Melting Pt (deg C): 194.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-009 (Modified Grain method) Subcooled liquid VP: 2.58E-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): 0.01521 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.257E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -10.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2764 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0320 (months ) Biowin4 (Primary Survey Model) : 2.8918 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0226 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3478 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): 3.44E-005 Pa (2.58E-007 mm Hg) Log Koa (Koawin est ): 15.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0872 Octanol/air (Koa) model: 662 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.759 Mackay model : 0.875 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8102 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.798E+004 Log Koc: 4.580 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 = 2.565 (BCF = 367.4) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.574E+008 hours (2.323E+007 days) Half-Life from Model Lake : 6.081E+009 hours (2.534E+008 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 3.62e-005 7.82 1000 Water 4.77 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 29.2 1.3e+004 0 Persistence Time: 3.98e+003 hr
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