Try beta.chemspider
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- Double-bond stereo
N-{[(2Z)-2-(2-Furylmethylene)-6-hydroxy-3-oxo-2,3-dihydro-1-benzofuran-7-yl]methyl}-N-propyl-1-propanaminium
CCC[NH+](CCC)Cc1c(ccc2c1O/C(=C\c3ccco3)/C2=O)O
InChI=1S/C20H23NO4/c1-3-9-21(10-4-2)13-16-17(22)8-7-15-19(23)18(25-20(15)16)12-14-6-5-11-24-14/h5-8,11-12,22H,3-4,9-10,13H2,1-2H3/p+1/b18-12-
JWYLFEDDCCCFLO-PDGQHHTCSA-O
CSID:1492669, http://www.chemspider.com/Chemical-Structure.1492669.html (accessed 23:57, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.00 (Adapted Stein & Brown method) Melting Pt (deg C): 197.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-010 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 82.65 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.637 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 : 4.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.370E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -11.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6343 Biowin2 (Non-Linear Model) : 0.2045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1657 (months ) Biowin4 (Primary Survey Model) : 3.1618 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1789 Biowin6 (MITI Non-Linear Model): 0.0368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9851 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 15.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 1.75E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 329.2415 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.390 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): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.488E+004 Log Koc: 4.812 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 = 1.629 (BCF = 42.55) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 4.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.399E+010 hours (9.995E+008 days) Half-Life from Model Lake : 2.617E+011 hours (1.09E+010 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 8.72e-006 0.601 1000 Water 8.33 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.35 1.3e+004 0 Persistence Time: 2.95e+003 hr
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