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4-[5-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-oxazol-2-yl]-1-methylpyridinium
n1cc(oc1c2cc[n+](cc2)C)c4cc3c(OCC3)cc4
InChI=1S/C17H15N2O2/c1-19-7-4-12(5-8-19)17-18-11-16(21-17)13-2-3-15-14(10-13)6-9-20-15/h2-5,7-8,10-11H,6,9H2,1H3/q+1
KKZZLVVALNWLLR-UHFFFAOYSA-N
CSID:8266340, http://www.chemspider.com/Chemical-Structure.8266340.html (accessed 00:30, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.50 (Adapted Stein & Brown method) Melting Pt (deg C): 174.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-008 (Modified Grain method) Subcooled liquid VP: 1.77E-006 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): 13.17 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.384E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -8.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8011 Biowin2 (Non-Linear Model) : 0.8662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4489 (weeks-months) Biowin4 (Primary Survey Model) : 3.4533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1066 Biowin6 (MITI Non-Linear Model): 0.0422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0707 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): 0.000236 Pa (1.77E-006 mm Hg) Log Koa (Koawin est ): 12.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0127 Octanol/air (Koa) model: 0.752 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.315 Mackay model : 0.504 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.3661 E-12 cm3/molecule-sec Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.435 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.839E+005 Log Koc: 5.453 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 = 2.085 (BCF = 121.7) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 3.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.938E+007 hours (1.224E+006 days) Half-Life from Model Lake : 3.206E+008 hours (1.336E+007 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 0.000392 6.87 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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