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8-Bromo-3-nitrodibenzo[b,f]oxepine-1-carboxamide
c1cc2c(cc1Br)C=Cc3c(cc(cc3O2)[N+](=O)[O-])C(=O)N
InChI=1S/C15H9BrN2O4/c16-9-2-4-13-8(5-9)1-3-11-12(15(17)19)6-10(18(20)21)7-14(11)22-13/h1-7H,(H2,17,19)
QSOGOXZCLSALIS-UHFFFAOYSA-N
CSID:1244735, http://www.chemspider.com/Chemical-Structure.1244735.html (accessed 05:05, Jun 1, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.28 (Adapted Stein & Brown method) Melting Pt (deg C): 218.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-010 (Modified Grain method) Subcooled liquid VP: 1.26E-008 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): 0.1608 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56287 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.192E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -12.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5023 Biowin2 (Non-Linear Model) : 0.2032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9831 (months ) Biowin4 (Primary Survey Model) : 3.3473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0078 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3920 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): 1.68E-006 Pa (1.26E-008 mm Hg) Log Koa (Koawin est ): 16.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79 Octanol/air (Koa) model: 2.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.5334 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.156 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.236E+004 Log Koc: 4.349 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 = 2.021 (BCF = 105) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 7.94E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.401E+011 hours (5.839E+009 days) Half-Life from Model Lake : 1.529E+012 hours (6.37E+010 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 3.89e-006 0.871 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.849 1.3e+004 0 Persistence Time: 2.84e+003 hr
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