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6-(1,3-Benzoxazol-2-yloxy)-1,3-diethyl-2-methyl-1H-3,1-benzimidazol-3-ium
CCn1c([n+](c2c1cc(cc2)Oc3nc4ccccc4o3)CC)C
InChI=1S/C19H20N3O2/c1-4-21-13(3)22(5-2)17-12-14(10-11-16(17)21)23-19-20-15-8-6-7-9-18(15)24-19/h6-12H,4-5H2,1-3H3/q+1
XUPBLVOJMVGSDD-UHFFFAOYSA-N
CSID:1726200, http://www.chemspider.com/Chemical-Structure.1726200.html (accessed 15:21, Jun 28, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.58 (Adapted Stein & Brown method) Melting Pt (deg C): 214.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-010 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 0.01072 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.508E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -7.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7806 Biowin2 (Non-Linear Model) : 0.7784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3538 (weeks-months) Biowin4 (Primary Survey Model) : 3.3912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1469 Biowin6 (MITI Non-Linear Model): 0.0319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1328 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): 2.97E-006 Pa (2.23E-008 mm Hg) Log Koa (Koawin est ): 13.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01 Octanol/air (Koa) model: 2.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.3539 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.738E+005 Log Koc: 5.240 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 = 3.643 (BCF = 4397) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 9.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.162E+006 hours (4.84E+004 days) Half-Life from Model Lake : 1.267E+007 hours (5.28E+005 days) Removal In Wastewater Treatment: Total removal: 89.81 percent Total biodegradation: 0.75 percent Total sludge adsorption: 89.05 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 0.0353 2.02 1000 Water 5.85 900 1000 Soil 45.7 1.8e+003 1000 Sediment 48.4 8.1e+003 0 Persistence Time: 2.2e+003 hr
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