Try beta.chemspider
5H-Dibenzo[b,f]azepine-5-carboxamide
NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12
InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
FFGPTBGBLSHEPO-UHFFFAOYSA-N
CSID:2457, http://www.chemspider.com/Chemical-Structure.2457.html (accessed 20:13, Apr 26, 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) = 2.25 Log Kow (Exper. database match) = 2.45 Exper. Ref: Dal Pozzo,A et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.02 (Adapted Stein & Brown method) Melting Pt (deg C): 162.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.8E-008 (Modified Grain method) MP (exp database): 190.2 deg C Subcooled liquid VP: 4.74E-006 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): 17.66 log Kow used: 2.45 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.549E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (exp database) Log Kaw used: -8.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6351 Biowin2 (Non-Linear Model) : 0.4143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6770 (weeks-months) Biowin4 (Primary Survey Model) : 3.5068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0873 Biowin6 (MITI Non-Linear Model): 0.0364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0744 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): 0.000632 Pa (4.74E-006 mm Hg) Log Koa (Koawin est ): 10.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00475 Octanol/air (Koa) model: 0.0157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 0.556 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.7469 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.590 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): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3871 Log Koc: 3.588 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 = 1.187 (BCF = 15.36) log Kow used: 2.45 (expkow database) Volatilization from Water: Henry LC: 1.08E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.333E+006 hours (3.472E+005 days) Half-Life from Model Lake : 9.091E+007 hours (3.788E+006 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.00127 0.813 1000 Water 16.8 900 1000 Soil 83.1 1.8e+003 1000 Sediment 0.126 8.1e+003 0 Persistence Time: 1.59e+003 hr
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