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5H-Dibenzo[b,f]azepine-5-carbonitrile
c1ccc2c(c1)C=Cc3ccccc3N2C#N
InChI=1S/C15H10N2/c16-11-17-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)17/h1-10H
KMJHZCLHURUEKI-UHFFFAOYSA-N
CSID:532663, http://www.chemspider.com/Chemical-Structure.532663.html (accessed 17:25, May 21, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.43 (Adapted Stein & Brown method) Melting Pt (deg C): 133.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-006 (Modified Grain method) Subcooled liquid VP: 3.85E-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): 0.4482 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.84E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.999E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -3.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6436 Biowin2 (Non-Linear Model) : 0.4774 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7168 (weeks-months) Biowin4 (Primary Survey Model) : 3.5328 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1409 Biowin6 (MITI Non-Linear Model): 0.0597 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): 0.00513 Pa (3.85E-005 mm Hg) Log Koa (Koawin est ): 7.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000584 Octanol/air (Koa) model: 1.64E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0207 Mackay model : 0.0447 Octanol/air (Koa) model: 0.00131 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.7469 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.609 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): 0.0327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3887 Log Koc: 3.590 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 = 2.712 (BCF = 515.6) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 9.84E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 89.41 hours (3.725 days) Half-Life from Model Lake : 1099 hours (45.8 days) Removal In Wastewater Treatment: Total removal: 52.47 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.72 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0354 0.815 1000 Water 15.1 900 1000 Soil 75.2 1.8e+003 1000 Sediment 9.64 8.1e+003 0 Persistence Time: 1.15e+003 hr
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