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- Double-bond stereo
2-[(E)-2-{4-[(E)-2-(3-Cyanophenyl)vinyl]phenyl}vinyl]benzonitrile
c1ccc(c(c1)/C=C/c2ccc(cc2)/C=C/c3cccc(c3)C#N)C#N
InChI=1S/C24H16N2/c25-17-22-5-3-4-21(16-22)13-12-19-8-10-20(11-9-19)14-15-23-6-1-2-7-24(23)18-26/h1-16H/b13-12+,15-14+
JRVKAPLKKVWGKU-SQIWNDBBSA-N
CSID:4945550, http://www.chemspider.com/Chemical-Structure.4945550.html (accessed 08:46, Jun 8, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.94 (Adapted Stein & Brown method) Melting Pt (deg C): 208.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-010 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 0.02405 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-010 atm-m3/mole Group Method: 3.08E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.074E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -7.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2033 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2998 (weeks-months) Biowin4 (Primary Survey Model) : 3.2378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0101 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6032 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): 3.27E-006 Pa (2.45E-008 mm Hg) Log Koa (Koawin est ): 14.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.918 Octanol/air (Koa) model: 32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.1708 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 130.3708 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 50.399998 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.546 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.968E+006 Log Koc: 6.696 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 = 4.035 (BCF = 1.084e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 3.08E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.466E+007 hours (1.444E+006 days) Half-Life from Model Lake : 3.781E+008 hours (1.575E+007 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.00411 0.733 1000 Water 3.05 900 1000 Soil 42.5 1.8e+003 1000 Sediment 54.4 8.1e+003 0 Persistence Time: 3.18e+003 hr
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