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4-{[(2Z)-2-(1,3-Benzodioxol-5-ylmethylene)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}morpholin-4-ium
c1cc2c(cc1/C=C\3/C(=O)c4ccc(c(c4O3)C[NH+]5CCOCC5)O)OCO2
InChI=1S/C21H19NO6/c23-16-3-2-14-20(24)19(10-13-1-4-17-18(9-13)27-12-26-17)28-21(14)15(16)11-22-5-7-25-8-6-22/h1-4,9-10,23H,5-8,11-12H2/p+1/b19-10-
FYIRTWZTWUHQFV-GRSHGNNSSA-O
CSID:1500404, http://www.chemspider.com/Chemical-Structure.1500404.html (accessed 05:30, Jun 1, 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.23 (Adapted Stein & Brown method) Melting Pt (deg C): 232.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-014 (Modified Grain method) Subcooled liquid VP: 8.74E-012 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): 898.9 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91714 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.825E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -13.759 (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) : -0.8632 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2044 (months ) Biowin4 (Primary Survey Model) : 3.0778 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0374 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5421 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-009 Pa (8.74E-012 mm Hg) Log Koa (Koawin est ): 14.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E+003 Octanol/air (Koa) model: 81.1 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 = 512.0354 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.040 Min Ozone Reaction: OVERALL Ozone Rate Constant = 68.715012 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.016 Min 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 : 10 Log Koc: 1.000 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: 0.76 (estimated) Volatilization from Water: Henry LC: 4.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.684E+012 hours (1.118E+011 days) Half-Life from Model Lake : 2.928E+013 hours (1.22E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000698 0.223 1000 Water 46 1.44e+003 1000 Soil 53.9 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.2e+003 hr
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