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N-{[(2Z)-2-(2-Furylmethylene)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}-N-methyl-1-butanaminium
CCCC[NH+](C)Cc1c(ccc2c1O/C(=C\c3ccco3)/C2=O)O
InChI=1S/C19H21NO4/c1-3-4-9-20(2)12-15-16(21)8-7-14-18(22)17(24-19(14)15)11-13-6-5-10-23-13/h5-8,10-11,21H,3-4,9,12H2,1-2H3/p+1/b17-11-
YPJDJNLUCZUMSL-BOPFTXTBSA-O
CSID:1447815, http://www.chemspider.com/Chemical-Structure.1447815.html (accessed 05:55, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.40 (Adapted Stein & Brown method) Melting Pt (deg C): 191.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 5.83E-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): 263.4 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.8 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 : 3.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.701E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -11.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7494 Biowin2 (Non-Linear Model) : 0.6648 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4950 (weeks-months) Biowin4 (Primary Survey Model) : 3.4511 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1712 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3288 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): 7.77E-006 Pa (5.83E-008 mm Hg) Log Koa (Koawin est ): 15.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.386 Octanol/air (Koa) model: 736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 319.9192 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.072 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): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.358E+004 Log Koc: 4.526 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 = 1.251 (BCF = 17.81) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 3.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.116E+010 hours (1.298E+009 days) Half-Life from Model Lake : 3.399E+011 hours (1.416E+010 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 5.11e-006 0.614 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.1 8.1e+003 0 Persistence Time: 1.85e+003 hr
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