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- Double-bond stereo
4-[(E)-2-(5-Nitro-2-furyl)vinyl]benzamide
c1cc(ccc1/C=C/c2ccc(o2)[N+](=O)[O-])C(=O)N
InChI=1S/C13H10N2O4/c14-13(16)10-4-1-9(2-5-10)3-6-11-7-8-12(19-11)15(17)18/h1-8H,(H2,14,16)/b6-3+
HYOFJFNXVKQCTR-ZZXKWVIFSA-N
CSID:4945091, http://www.chemspider.com/Chemical-Structure.4945091.html (accessed 22:47, Apr 26, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.41 (Adapted Stein & Brown method) Melting Pt (deg C): 186.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-008 (Modified Grain method) Subcooled liquid VP: 6.76E-007 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): 69.19 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.777E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -11.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5297 Biowin2 (Non-Linear Model) : 0.3833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4047 (weeks-months) Biowin4 (Primary Survey Model) : 3.5722 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0554 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6655 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): 9.01E-005 Pa (6.76E-007 mm Hg) Log Koa (Koawin est ): 13.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0333 Octanol/air (Koa) model: 8.65 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.546 Mackay model : 0.727 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.8299 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 72.4299 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.980 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4058 Log Koc: 3.608 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 = 1.192 (BCF = 15.55) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.704E+009 hours (1.96E+008 days) Half-Life from Model Lake : 5.132E+010 hours (2.138E+009 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 4.42e-006 1.41 1000 Water 16.4 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 1.63e+003 hr
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