- Double-bond stereo
N-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]glycine
c1cc2c(cc1/C=C/C(=O)NCC(=O)O)OCO2
InChI=1S/C12H11NO5/c14-11(13-6-12(15)16)4-2-8-1-3-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,13,14)(H,15,16)/b4-2+
BYBIOHSBQWHZAS-DUXPYHPUSA-N
CSID:14402698, http://www.chemspider.com/Chemical-Structure.14402698.html (accessed 09:37, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.57 (Adapted Stein & Brown method) Melting Pt (deg C): 194.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-009 (Modified Grain method) Subcooled liquid VP: 2.53E-007 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): 3195 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.280E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -14.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1756 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8426 (weeks ) Biowin4 (Primary Survey Model) : 4.2334 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7751 Biowin6 (MITI Non-Linear Model): 0.7465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2837 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.37E-005 Pa (2.53E-007 mm Hg) Log Koa (Koawin est ): 15.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0889 Octanol/air (Koa) model: 628 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.763 Mackay model : 0.877 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.3078 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 50.9678 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.657 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.518 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): 0.82 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.74 Log Koc: 1.249 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: 1.02 (estimated) Volatilization from Water: Henry LC: 1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.243E+012 hours (3.851E+011 days) Half-Life from Model Lake : 1.008E+014 hours (4.201E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 1.24e-008 4.42 1000 Water 34.4 360 1000 Soil 65.5 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 611 hr
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