Try beta.chemspider
3-(4-Bromophenyl)-2H-1,4-benzoxazine
c1ccc2c(c1)N=C(CO2)c3ccc(cc3)Br
InChI=1S/C14H10BrNO/c15-11-7-5-10(6-8-11)13-9-17-14-4-2-1-3-12(14)16-13/h1-8H,9H2
XQQPQMTYVGMIGW-UHFFFAOYSA-N
CSID:688142, http://www.chemspider.com/Chemical-Structure.688142.html (accessed 10:17, May 4, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.25 (Adapted Stein & Brown method) Melting Pt (deg C): 135.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-006 (Modified Grain method) Subcooled liquid VP: 5.72E-005 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): 1.321 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.280E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -4.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6319 Biowin2 (Non-Linear Model) : 0.3746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3683 (weeks-months) Biowin4 (Primary Survey Model) : 3.3556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3024 Biowin6 (MITI Non-Linear Model): 0.1455 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1306 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): 0.00763 Pa (5.72E-005 mm Hg) Log Koa (Koawin est ): 9.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000393 Octanol/air (Koa) model: 0.000316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.014 Mackay model : 0.0305 Octanol/air (Koa) model: 0.0247 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.0699 E-12 cm3/molecule-sec Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.557E+004 Log Koc: 4.408 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 = 2.940 (BCF = 870.5) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 1.02E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 976.1 hours (40.67 days) Half-Life from Model Lake : 1.079E+004 hours (449.6 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.73 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.26 8 1000 Water 13.6 900 1000 Soil 68.9 1.8e+003 1000 Sediment 17.2 8.1e+003 0 Persistence Time: 1.29e+003 hr
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