Try beta.chemspider
- Double-bond stereo
(2E)-N-[2-(4-Fluorophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)acrylamide
COc1cc(cc(c1OC)OC)/C=C/C(=O)NCCc2ccc(cc2)F
InChI=1S/C20H22FNO4/c1-24-17-12-15(13-18(25-2)20(17)26-3)6-9-19(23)22-11-10-14-4-7-16(21)8-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,22,23)/b9-6+
FUFOBPOBCFZPIU-RMKNXTFCSA-N
CSID:1107414, http://www.chemspider.com/Chemical-Structure.1107414.html (accessed 00:31, Jul 9, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.77 (Adapted Stein & Brown method) Melting Pt (deg C): 211.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-010 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 10.09 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.636E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -12.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4270 Biowin2 (Non-Linear Model) : 0.0683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6946 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4293 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2519 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): 4.41E-006 Pa (3.31E-008 mm Hg) Log Koa (Koawin est ): 15.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.68 Octanol/air (Koa) model: 634 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.4314 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 232.0914 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.553 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): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.212E+005 Log Koc: 5.084 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 = 1.762 (BCF = 57.87) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.4E+010 hours (3.083E+009 days) Half-Life from Model Lake : 8.072E+011 hours (3.363E+010 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 1.11e-006 1.07 1000 Water 5.77 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.02e+003 hr
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