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3-(4-Bromo-2-methylphenyl)-6-butyl-10-methyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one
CCCCc1cc(=O)oc2c1cc3c(c2C)OCN(C3)c4ccc(cc4C)Br
InChI=1S/C23H24BrNO3/c1-4-5-6-16-11-21(26)28-23-15(3)22-17(10-19(16)23)12-25(13-27-22)20-8-7-18(24)9-14(20)2/h7-11H,4-6,12-13H2,1-3H3
YKIOGWMNYPKBQC-UHFFFAOYSA-N
CSID:1398495, http://www.chemspider.com/Chemical-Structure.1398495.html (accessed 07:58, Jul 9, 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) = 6.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.77 (Adapted Stein & Brown method) Melting Pt (deg C): 224.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.74E-011 (Modified Grain method) Subcooled liquid VP: 6.45E-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): 0.005071 log Kow used: 6.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.453E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.45 (KowWin est) Log Kaw used: -6.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6901 Biowin2 (Non-Linear Model) : 0.8265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1342 (months ) Biowin4 (Primary Survey Model) : 3.2732 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2487 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4199 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): 8.6E-007 Pa (6.45E-009 mm Hg) Log Koa (Koawin est ): 12.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.1668 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.897 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.414E+004 Log Koc: 4.734 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 = 4.268 (BCF = 1.854e+004) log Kow used: 6.45 (estimated) Volatilization from Water: Henry LC: 7.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.605E+005 hours (6688 days) Half-Life from Model Lake : 1.751E+006 hours (7.297E+004 days) Removal In Wastewater Treatment: Total removal: 93.36 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.59 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 0.0167 1.67 1000 Water 2 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.37e+003 hr
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