5-Oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulene-3,7-dicarbonitrile
N#Cc3cc2C(=O)c1c(ccc(C#N)c1)CCc2cc3 CopyCopied
InChI=1S/C17H10N2O/c18-9-11-1-3-13-5-6-14-4-2-12(10-19)8-16(14)17(20)15(13)7-11/h1-4,7-8H,5-6H2 CopyCopied
HQSIMBZKMRXMQO-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.10 (Adapted Stein & Brown method) Melting Pt (deg C): 179.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-008 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.7169 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.062874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.199E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -8.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3548 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2915 (weeks-months) Biowin4 (Primary Survey Model) : 3.1854 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1427 Biowin6 (MITI Non-Linear Model): 0.0408 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3720 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): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 12.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 0.263 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8574 E-12 cm3/molecule-sec Half-Life = 2.773 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.274 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6665 Log Koc: 3.824 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 = 1.253 (BCF = 17.89) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 9.74E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.661E+006 hours (4.025E+005 days) Half-Life from Model Lake : 1.054E+008 hours (4.391E+006 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.00147 66.6 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 1.85e+003 hr
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