Try beta.chemspider
- Charge
- Double-bond stereo
1-({(2E)-6-Hydroxy-2-[(5-methyl-2-furyl)methylene]-3-oxo-2,3-dihydro-1-benzofuran-7-yl}methyl)piperidinium
Cc1ccc(o1)/C=C/2\C(=O)c3ccc(c(c3O2)C[NH+]4CCCCC4)O
InChI=1S/C20H21NO4/c1-13-5-6-14(24-13)11-18-19(23)15-7-8-17(22)16(20(15)25-18)12-21-9-3-2-4-10-21/h5-8,11,22H,2-4,9-10,12H2,1H3/p+1/b18-11+
NCHUYSAZKPINDC-WOJGMQOQSA-O
CSID:1500500, http://www.chemspider.com/Chemical-Structure.1500500.html (accessed 23:47, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.81 (Adapted Stein & Brown method) Melting Pt (deg C): 202.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-010 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 94.92 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 173.1 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 : 1.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.080E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -12.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6899 Biowin2 (Non-Linear Model) : 0.3203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0953 (months ) Biowin4 (Primary Survey Model) : 3.0961 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1183 Biowin6 (MITI Non-Linear Model): 0.0268 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8063 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): 1.92E-006 Pa (1.44E-008 mm Hg) Log Koa (Koawin est ): 16.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56 Octanol/air (Koa) model: 4.18E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 330.9844 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.267 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): 0.987 (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 = 1.586 (BCF = 38.51) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.537E+010 hours (2.724E+009 days) Half-Life from Model Lake : 7.131E+011 hours (2.971E+010 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 6.38e-006 0.598 1000 Water 8.41 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.94e+003 hr
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