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- Double-bond stereo
3-[(E)-(9-Anthrylmethylene)amino]benzonitrile
c1ccc2c(c1)cc3ccccc3c2/C=N/c4cccc(c4)C#N
InChI=1S/C22H14N2/c23-14-16-6-5-9-19(12-16)24-15-22-20-10-3-1-7-17(20)13-18-8-2-4-11-21(18)22/h1-13,15H/b24-15+
VNQXUAPNDIVOGB-BUVRLJJBSA-N
CSID:3667005, http://www.chemspider.com/Chemical-Structure.3667005.html (accessed 04:55, Jun 1, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.63 (Adapted Stein & Brown method) Melting Pt (deg C): 193.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-010 (Modified Grain method) Subcooled liquid VP: 5.63E-008 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): 0.007097 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.447E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -6.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9087 Biowin2 (Non-Linear Model) : 0.9645 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4398 (weeks-months) Biowin4 (Primary Survey Model) : 3.3405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0306 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3714 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): 7.51E-006 Pa (5.63E-008 mm Hg) Log Koa (Koawin est ): 12.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.4 Octanol/air (Koa) model: 0.296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2163 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.587E+006 Log Koc: 6.201 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 = 3.651 (BCF = 4478) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 9.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131E+005 hours (4713 days) Half-Life from Model Lake : 1.234E+006 hours (5.142E+004 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.049 2.64 1000 Water 5.86 900 1000 Soil 44.7 1.8e+003 1000 Sediment 49.4 8.1e+003 0 Persistence Time: 2.17e+003 hr
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