Try beta.chemspider
- Double-bond stereo
(2E)-N-(4-Methoxyphenyl)-3-[5-(3-nitrophenyl)-2-furyl]acrylamide
COc1ccc(cc1)NC(=O)/C=C/c2ccc(o2)c3cccc(c3)[N+](=O)[O-]
InChI=1S/C20H16N2O5/c1-26-17-7-5-15(6-8-17)21-20(23)12-10-18-9-11-19(27-18)14-3-2-4-16(13-14)22(24)25/h2-13H,1H3,(H,21,23)/b12-10+
SHXIVJKFGAYDPD-ZRDIBKRKSA-N
CSID:1264873, http://www.chemspider.com/Chemical-Structure.1264873.html (accessed 11:47, Apr 29, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.69 (Adapted Stein & Brown method) Melting Pt (deg C): 241.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-012 (Modified Grain method) Subcooled liquid VP: 6.86E-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): 0.631 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.340E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -12.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6111 Biowin2 (Non-Linear Model) : 0.5661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1121 (months ) Biowin4 (Primary Survey Model) : 3.4962 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1426 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9488 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): 9.15E-008 Pa (6.86E-010 mm Hg) Log Koa (Koawin est ): 17.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.8 Octanol/air (Koa) model: 3.03E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.5016 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 109.1616 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.205 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.176 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 4.979E+004 Log Koc: 4.697 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 = 2.469 (BCF = 294.6) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 2.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.282E+011 hours (1.784E+010 days) Half-Life from Model Lake : 4.671E+012 hours (1.946E+011 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 2.52e-005 2.21 1000 Water 8.33 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.35 1.3e+004 0 Persistence Time: 2.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight