Try beta.chemspider
- Double-bond stereo
(2E,2'E)-N,N'-1,5-Naphthalenediylbis[3-(2-furyl)acrylamide]
c1cc(c2c(c1)c(ccc2)NC(=O)/C=C/c3occc3)NC(=O)/C=C/c4occc4
InChI=1S/C24H18N2O4/c27-23(13-11-17-5-3-15-29-17)25-21-9-1-7-19-20(21)8-2-10-22(19)26-24(28)14-12-18-6-4-16-30-18/h1-16H,(H,25,27)(H,26,28)/b13-11+,14-12+
JYTGVQZVOSGJNP-PHEQNACWSA-N
CSID:1111292, http://www.chemspider.com/Chemical-Structure.1111292.html (accessed 07:51, May 9, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.64 (Adapted Stein & Brown method) Melting Pt (deg C): 284.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-015 (Modified Grain method) Subcooled liquid VP: 2.7E-012 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): 1.008 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.857E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -13.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9782 Biowin2 (Non-Linear Model) : 0.9390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2103 (months ) Biowin4 (Primary Survey Model) : 3.6838 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0965 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7389 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): 3.6E-010 Pa (2.7E-012 mm Hg) Log Koa (Koawin est ): 17.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.33E+003 Octanol/air (Koa) model: 1.22E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.6327 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 320.9526 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.399 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.995 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 392.914 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.458E+006 Log Koc: 6.810 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 = 2.449 (BCF = 281.2) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 6.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.925E+012 hours (8.022E+010 days) Half-Life from Model Lake : 2.1E+013 hours (8.751E+011 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00175 0.766 1000 Water 8.77 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 3.27 1.3e+004 0 Persistence Time: 2.78e+003 hr
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