Try beta.chemspider
- Double-bond stereo
(2E)-3-(3,4-Dimethoxyphenyl)-N-(2-methyl-4-nitrophenyl)acrylamide
Cc1cc(ccc1NC(=O)/C=C/c2ccc(c(c2)OC)OC)[N+](=O)[O-]
InChI=1S/C18H18N2O5/c1-12-10-14(20(22)23)6-7-15(12)19-18(21)9-5-13-4-8-16(24-2)17(11-13)25-3/h4-11H,1-3H3,(H,19,21)/b9-5+
NWFQYHQVYAZURA-WEVVVXLNSA-N
CSID:4649579, http://www.chemspider.com/Chemical-Structure.4649579.html (accessed 19:29, May 21, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.86 (Adapted Stein & Brown method) Melting Pt (deg C): 221.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-011 (Modified Grain method) Subcooled liquid VP: 8.6E-009 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): 4.722 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1816 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.430E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -13.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8082 Biowin2 (Non-Linear Model) : 0.9678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0277 (months ) Biowin4 (Primary Survey Model) : 3.5366 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1271 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8404 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): 1.15E-006 Pa (8.6E-009 mm Hg) Log Koa (Koawin est ): 16.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62 Octanol/air (Koa) model: 4.81E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5587 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 48.2187 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.817 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.662 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] Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2921 Log Koc: 3.466 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 = 1.801 (BCF = 63.27) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 2.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.88E+011 hours (2.033E+010 days) Half-Life from Model Lake : 5.323E+012 hours (2.218E+011 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 1.66e-006 4.64 1000 Water 9.77 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.449 1.3e+004 0 Persistence Time: 2.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight