Try beta.chemspider
- Double-bond stereo
(2E)-3-(3,4-Diethoxyphenyl)-N-(4-isopropoxyphenyl)acrylamide
CCOc1ccc(cc1OCC)/C=C/C(=O)Nc2ccc(cc2)OC(C)C
InChI=1S/C22H27NO4/c1-5-25-20-13-7-17(15-21(20)26-6-2)8-14-22(24)23-18-9-11-19(12-10-18)27-16(3)4/h7-16H,5-6H2,1-4H3,(H,23,24)/b14-8+
JCRFPKRHIIIMIN-RIYZIHGNSA-N
CSID:996336, http://www.chemspider.com/Chemical-Structure.996336.html (accessed 08:47, Apr 25, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.65 (Adapted Stein & Brown method) Melting Pt (deg C): 219.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11E-011 (Modified Grain method) Subcooled liquid VP: 1.1E-008 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): 0.4568 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.059608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.37E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.695E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -11.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1775 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1541 (months ) Biowin4 (Primary Survey Model) : 3.7515 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4450 Biowin6 (MITI Non-Linear Model): 0.1749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4450 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): 1.47E-006 Pa (1.1E-008 mm Hg) Log Koa (Koawin est ): 16.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05 Octanol/air (Koa) model: 3.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.6428 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 101.3028 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.301 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.267 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.65E+004 Log Koc: 4.667 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 = 2.919 (BCF = 830.4) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 9.37E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.201E+010 hours (5.004E+008 days) Half-Life from Model Lake : 1.31E+011 hours (5.459E+009 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 4.67e-005 2.37 1000 Water 7.18 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.22e+003 hr
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