Try beta.chemspider
- Double-bond stereo
4-({4-[(Z)-(3-Oxo[1,3]thiazolo[3,2-a]benzimidazol-2(3H)-ylidene)methyl]phenoxy}methyl)benzoic acid
c1ccc2c(c1)nc3n2c(=O)/c(=C/c4ccc(cc4)OCc5ccc(cc5)C(=O)O)/s3
InChI=1S/C24H16N2O4S/c27-22-21(31-24-25-19-3-1-2-4-20(19)26(22)24)13-15-7-11-18(12-8-15)30-14-16-5-9-17(10-6-16)23(28)29/h1-13H,14H2,(H,28,29)/b21-13-
NRQACFXPLZIUDL-BKUYFWCQSA-N
CSID:1271694, http://www.chemspider.com/Chemical-Structure.1271694.html (accessed 14:58, Jun 14, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.07 (Adapted Stein & Brown method) Melting Pt (deg C): 294.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-016 (Modified Grain method) Subcooled liquid VP: 7.73E-013 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): 0.04244 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.031E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -15.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8523 Biowin2 (Non-Linear Model) : 0.8313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2821 (weeks-months) Biowin4 (Primary Survey Model) : 3.3144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0588 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0537 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): 1.03E-010 Pa (7.73E-013 mm Hg) Log Koa (Koawin est ): 20.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E+004 Octanol/air (Koa) model: 1.5E+008 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 = 258.6436 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.775 Min 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 : 1.21E+004 Log Koc: 4.083 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 = 0.750 (BCF = 5.623) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.002E+014 hours (4.173E+012 days) Half-Life from Model Lake : 1.093E+015 hours (4.553E+013 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.000151 0.922 1000 Water 5.57 900 1000 Soil 60.2 1.8e+003 1000 Sediment 34.3 8.1e+003 0 Persistence Time: 2.72e+003 hr
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