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3,7-Dichloro-5H-dibenzo[b,f]azepine
c1cc2c(cc1Cl)Nc3cc(ccc3C=C2)Cl
InChI=1S/C14H9Cl2N/c15-11-5-3-9-1-2-10-4-6-12(16)8-14(10)17-13(9)7-11/h1-8,17H
DYNWBQJYCQDWLB-UHFFFAOYSA-N
CSID:258338, http://www.chemspider.com/Chemical-Structure.258338.html (accessed 06:55, May 11, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.70 (Adapted Stein & Brown method) Melting Pt (deg C): 131.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-006 (Modified Grain method) Subcooled liquid VP: 6.58E-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): 1.224 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.99E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.587E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -4.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0952 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1051 (months ) Biowin4 (Primary Survey Model) : 3.0952 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1626 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5126 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): 0.00877 Pa (6.58E-005 mm Hg) Log Koa (Koawin est ): 9.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000342 Octanol/air (Koa) model: 0.000655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0122 Mackay model : 0.0266 Octanol/air (Koa) model: 0.0498 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.8437 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.840 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.835831 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.796 Hrs Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7518 Log Koc: 3.876 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 = 3.103 (BCF = 1269) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 7.99E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1188 hours (49.5 days) Half-Life from Model Lake : 1.31E+004 hours (545.7 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.04 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0234 1.05 1000 Water 9.36 1.44e+003 1000 Soil 65.6 2.88e+003 1000 Sediment 25 1.3e+004 0 Persistence Time: 2.12e+003 hr
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