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- Double-bond stereo
(2E)-N-(4-Isopropylphenyl)-3-(4-propoxyphenyl)acrylamide
CCCOc1ccc(cc1)/C=C/C(=O)Nc2ccc(cc2)C(C)C
InChI=1S/C21H25NO2/c1-4-15-24-20-12-5-17(6-13-20)7-14-21(23)22-19-10-8-18(9-11-19)16(2)3/h5-14,16H,4,15H2,1-3H3,(H,22,23)/b14-7+
MQCMKHKPZGEPKG-VGOFMYFVSA-N
CSID:1277161, http://www.chemspider.com/Chemical-Structure.1277161.html (accessed 16:41, Apr 24, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.94 (Adapted Stein & Brown method) Melting Pt (deg C): 202.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-009 (Modified Grain method) Subcooled liquid VP: 8.79E-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): 0.1467 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.394E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -8.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9903 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2972 (weeks-months) Biowin4 (Primary Survey Model) : 3.5951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2402 Biowin6 (MITI Non-Linear Model): 0.0828 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7324 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): 1.17E-005 Pa (8.79E-008 mm Hg) Log Koa (Koawin est ): 14.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.256 Octanol/air (Koa) model: 81.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.0092 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 106.6692 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.234 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.203 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): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.542E+004 Log Koc: 4.549 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 = 3.614 (BCF = 4112) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 2.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.569E+007 hours (1.487E+006 days) Half-Life from Model Lake : 3.894E+008 hours (1.622E+007 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.00194 2.25 1000 Water 4.99 900 1000 Soil 56.6 1.8e+003 1000 Sediment 38.4 8.1e+003 0 Persistence Time: 2.83e+003 hr
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