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- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
(2S)-2-{[(2E)-3-(2-Furyl)-2-propenoyl]amino}-3-phenylpropanoate
O=C(\C=C\c1occc1)N[C@H](C([O-])=O)Cc2ccccc2
InChI=1S/C16H15NO4/c18-15(9-8-13-7-4-10-21-13)17-14(16(19)20)11-12-5-2-1-3-6-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/p-1/b9-8+/t14-/m0/s1
QSMRHXUZHXEHBK-VFNNOXKTSA-M
CSID:5296654, http://www.chemspider.com/Chemical-Structure.5296654.html (accessed 19:20, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.77 (Adapted Stein & Brown method) Melting Pt (deg C): 205.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.76E-010 (Modified Grain method) Subcooled liquid VP: 7.04E-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): 119.3 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3833.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.756E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -12.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0773 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8262 (weeks ) Biowin4 (Primary Survey Model) : 3.9635 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1429 Biowin6 (MITI Non-Linear Model): 0.0523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5250 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): 9.39E-006 Pa (7.04E-008 mm Hg) Log Koa (Koawin est ): 14.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.32 Octanol/air (Koa) model: 188 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.1678 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 79.8278 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.663 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.608 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2151 Log Koc: 3.333 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 = 0.500 (BCF = 3.162) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 9.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.075E+011 hours (4.479E+009 days) Half-Life from Model Lake : 1.173E+012 hours (4.886E+010 days) Removal In Wastewater Treatment: Total removal: 2.99 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 3.02e-006 2.95 1000 Water 18.9 360 1000 Soil 81 720 1000 Sediment 0.124 3.24e+003 0 Persistence Time: 750 hr
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