Try beta.chemspider
8-Bromodibenzo[b,f]oxepin-3-amine
c1cc2c(cc1N)Oc3ccc(cc3C=C2)Br
InChI=1S/C14H10BrNO/c15-11-4-6-13-10(7-11)2-1-9-3-5-12(16)8-14(9)17-13/h1-8H,16H2
LFWFXVQCYNVLKU-UHFFFAOYSA-N
CSID:1239850, http://www.chemspider.com/Chemical-Structure.1239850.html (accessed 15:41, Jul 27, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.72 (Adapted Stein & Brown method) Melting Pt (deg C): 144.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.58E-007 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.09072 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4185 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-009 atm-m3/mole Group Method: 1.99E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.004E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -7.150 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3982 Biowin2 (Non-Linear Model) : 0.0817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2333 (months ) Biowin4 (Primary Survey Model) : 3.2472 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1209 Biowin6 (MITI Non-Linear Model): 0.0318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0167 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): 0.00208 Pa (1.56E-005 mm Hg) Log Koa (Koawin est ): 11.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00144 Octanol/air (Koa) model: 0.214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0495 Mackay model : 0.103 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.1898 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 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): 0.0765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.65E+004 Log Koc: 4.217 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 = 2.988 (BCF = 972.6) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 1.99E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.994E+005 hours (2.081E+004 days) Half-Life from Model Lake : 5.448E+006 hours (2.27E+005 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.00517 0.528 1000 Water 8.32 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 15.9 1.3e+004 0 Persistence Time: 2.59e+003 hr
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