- Double-bond stereo
(2E)-2-(2-Furyl)-3-(4-nitrophenyl)acrylamide
c1cc(oc1)/C(=C\c2ccc(cc2)[N+](=O)[O-])/C(=O)N
InChI=1S/C13H10N2O4/c14-13(16)11(12-2-1-7-19-12)8-9-3-5-10(6-4-9)15(17)18/h1-8H,(H2,14,16)/b11-8+
CLFNZQXBLBIKHO-DHZHZOJOSA-N
CSID:4947829, http://www.chemspider.com/Chemical-Structure.4947829.html (accessed 09:16, Apr 20, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.25 (Adapted Stein & Brown method) Melting Pt (deg C): 185.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-008 (Modified Grain method) Subcooled liquid VP: 8.1E-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): 265.3 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 723.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.203E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -11.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.490 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) : -0.0534 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6874 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): 0.000108 Pa (8.1E-007 mm Hg) Log Koa (Koawin est ): 13.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0278 Octanol/air (Koa) model: 7.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.501 Mackay model : 0.69 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.7204 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.815 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.014E+004 Log Koc: 4.006 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 = 0.665 (BCF = 4.628) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 4.66E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.019E+010 hours (8.413E+008 days) Half-Life from Model Lake : 2.203E+011 hours (9.177E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 1.15e-006 0.839 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
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