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- Charge
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- 1 of 1 defined stereocentres
(3S)-1-{[(2Z)-2-(2-Furylmethylene)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}-3-methylpiperidinium
C[C@H]1CCC[NH+](C1)Cc2c(ccc3c2O/C(=C\c4ccco4)/C3=O)O
InChI=1S/C20H21NO4/c1-13-4-2-8-21(11-13)12-16-17(22)7-6-15-19(23)18(25-20(15)16)10-14-5-3-9-24-14/h3,5-7,9-10,13,22H,2,4,8,11-12H2,1H3/p+1/b18-10-/t13-/m0/s1
QZDSHNHVLIJZHD-VQIMKDEXSA-O
CSID:1437545, http://www.chemspider.com/Chemical-Structure.1437545.html (accessed 23:46, Jul 6, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.45 (Adapted Stein & Brown method) Melting Pt (deg C): 200.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-010 (Modified Grain method) Subcooled liquid VP: 1.78E-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): 122.5 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 175.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.077E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -12.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6353 Biowin2 (Non-Linear Model) : 0.2092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1701 (months ) Biowin4 (Primary Survey Model) : 3.1647 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0782 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4501 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): 2.37E-006 Pa (1.78E-008 mm Hg) Log Koa (Koawin est ): 16.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26 Octanol/air (Koa) model: 2.57E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.5377 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.159 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.329E+004 Log Koc: 4.801 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 = 1.486 (BCF = 30.6) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.42E+010 hours (2.258E+009 days) Half-Life from Model Lake : 5.913E+011 hours (2.464E+010 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 6.26e-006 0.596 1000 Water 8.58 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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