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- Double-bond stereo
4-{(E)-1-Cyano-2-[5-(2-methoxy-4-nitrophenyl)-2-furyl]vinyl}benzonitrile
COc1cc(ccc1c2ccc(o2)/C=C(/C#N)\c3ccc(cc3)C#N)[N+](=O)[O-]
InChI=1S/C21H13N3O4/c1-27-21-11-17(24(25)26)6-8-19(21)20-9-7-18(28-20)10-16(13-23)15-4-2-14(12-22)3-5-15/h2-11H,1H3/b16-10-
GHORBISORRRAJV-YBEGLDIGSA-N
CSID:1092984, http://www.chemspider.com/Chemical-Structure.1092984.html (accessed 23:45, May 27, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.63 (Adapted Stein & Brown method) Melting Pt (deg C): 239.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-012 (Modified Grain method) Subcooled liquid VP: 9.83E-010 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): 0.273 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.555E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -11.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0116 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9861 (months ) Biowin4 (Primary Survey Model) : 3.1503 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1611 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2119 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): 1.31E-007 Pa (9.83E-010 mm Hg) Log Koa (Koawin est ): 15.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.9 Octanol/air (Koa) model: 1.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.1362 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.971 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.773E+005 Log Koc: 5.831 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 = 2.520 (BCF = 331.1) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 4.77E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.365E+010 hours (9.855E+008 days) Half-Life from Model Lake : 2.58E+011 hours (1.075E+010 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.000314 3.34 1000 Water 8.26 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.83 1.3e+004 0 Persistence Time: 2.96e+003 hr
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