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3-[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-1-vinyl-1H-benzimidazol-3-ium
O=C(Nc1ccc2OCCOc2c1)C[n+]4c3ccccc3n(\C=C)c4
InChI=1S/C19H17N3O3/c1-2-21-13-22(16-6-4-3-5-15(16)21)12-19(23)20-14-7-8-17-18(11-14)25-10-9-24-17/h2-8,11,13H,1,9-10,12H2/p+1
UGVSLBXVQFCEOD-UHFFFAOYSA-O
CSID:7146772, http://www.chemspider.com/Chemical-Structure.7146772.html (accessed 18:49, 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): 578.19 (Adapted Stein & Brown method) Melting Pt (deg C): 249.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-013 (Modified Grain method) Subcooled liquid VP: 2.72E-010 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): 6.14 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.180E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -12.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0619 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2876 (weeks-months) Biowin4 (Primary Survey Model) : 3.7236 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4047 Biowin6 (MITI Non-Linear Model): 0.1577 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5738 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): 3.63E-008 Pa (2.72E-010 mm Hg) Log Koa (Koawin est ): 15.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 82.7 Octanol/air (Koa) model: 1.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.4675 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.657 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1963 Log Koc: 3.293 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 = 2.088 (BCF = 122.4) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.377E+010 hours (3.49E+009 days) Half-Life from Model Lake : 9.138E+011 hours (3.808E+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 0.000511 1.19 1000 Water 11.5 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.11 8.1e+003 0 Persistence Time: 1.84e+003 hr
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