5-(1-Aziridinyl)-3-chloro-6H-anthra[1,9-cd][1,2]oxazol-6-one
c1ccc2c(c1)-c3c4c(c(cc(c4no3)Cl)N5CC5)C2=O
InChI=1S/C16H9ClN2O2/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
AODYLKQKDXNYPK-UHFFFAOYSA-N
CSID:1680958, http://www.chemspider.com/Chemical-Structure.1680958.html (accessed 16:37, Mar 28, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.25 (Adapted Stein & Brown method) Melting Pt (deg C): 188.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-009 (Modified Grain method) Subcooled liquid VP: 5.13E-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): 0.04517 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7922 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.522E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -9.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2254 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0596 (months ) Biowin4 (Primary Survey Model) : 2.9441 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0510 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7501 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): 6.84E-005 Pa (5.13E-007 mm Hg) Log Koa (Koawin est ): 14.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0439 Octanol/air (Koa) model: 205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.613 Mackay model : 0.778 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.7712 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.691 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.696 (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 = 2.376 (BCF = 237.8) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 3.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.794E+008 hours (1.164E+007 days) Half-Life from Model Lake : 3.048E+009 hours (1.27E+008 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 4.34e-005 7.38 1000 Water 5.8 1.44e+003 1000 Soil 72.7 2.88e+003 1000 Sediment 21.5 1.3e+004 0 Persistence Time: 3.61e+003 hr
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