- Double-bond stereo
- 1 of 1 defined stereocentres
(1S)-1-(3,4-Dimethoxyphenyl)-2-{[(2E)-3-phenyl-2-propenoyl]amino}ethyl (2E)-3-phenylacrylate
COC1=C(C=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)OC(=O)/C=C/C3=CC=CC=C3)OC
InChI=1S/C28H27NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-13+,18-14+/t26-/m1/s1
CUXXAUBWEIJETF-AMVLLGRPSA-N
CSID:9928574, http://www.chemspider.com/Chemical-Structure.9928574.html (accessed 12:05, Mar 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.50 (Adapted Stein & Brown method) Melting Pt (deg C): 267.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-014 (Modified Grain method) Subcooled liquid VP: 2.57E-011 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): 0.163 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.068E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -15.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4341 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2019 (months ) Biowin4 (Primary Survey Model) : 3.7860 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3839 Biowin6 (MITI Non-Linear Model): 0.0912 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4023 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): 3.43E-009 Pa (2.57E-011 mm Hg) Log Koa (Koawin est ): 19.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 875 Octanol/air (Koa) model: 1.87E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.9642 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 108.2842 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.247 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.185 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.144E+005 Log Koc: 5.911 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.778E-003 L/mol-sec Kb Half-Life at pH 8: 3.801 years Kb Half-Life at pH 7: 38.009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.829 (BCF = 673.9) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 1.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.027E+014 hours (4.277E+012 days) Half-Life from Model Lake : 1.12E+015 hours (4.666E+013 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 3.41e-006 2.09 1000 Water 7.49 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 8.9 1.3e+004 0 Persistence Time: 3.14e+003 hr
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