Try beta.chemspider
- Double-bond stereo
2-(6-Methyl-1,3-benzoxazol-2-yl)-4-{(E)-[(2E)-3-(4-nitrophenyl)-2-propen-1-ylidene]amino}phenol
Cc1ccc2c(c1)oc(n2)c3cc(ccc3O)/N=C/C=C/c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C23H17N3O4/c1-15-4-10-20-22(13-15)30-23(25-20)19-14-17(7-11-21(19)27)24-12-2-3-16-5-8-18(9-6-16)26(28)29/h2-14,27H,1H3/b3-2+,24-12+
LFATVESGTYMWRE-ROSRGIBJSA-N
CSID:12519166, http://www.chemspider.com/Chemical-Structure.12519166.html (accessed 15:35, Apr 23, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.36 (Adapted Stein & Brown method) Melting Pt (deg C): 251.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.33E-014 (Modified Grain method) Subcooled liquid VP: 1.82E-011 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): 0.1309 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.541E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -13.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4228 Biowin2 (Non-Linear Model) : 0.0245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1285 (months ) Biowin4 (Primary Survey Model) : 3.1343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5141 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9362 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): 2.43E-009 Pa (1.82E-011 mm Hg) Log Koa (Koawin est ): 19.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 4.13E+006 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 = 102.8994 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 110.4994 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.247 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.162 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 4.976E+007 Log Koc: 7.697 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 = 3.414 (BCF = 2594) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 3.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.68E+012 hours (1.533E+011 days) Half-Life from Model Lake : 4.014E+013 hours (1.673E+012 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 8.92e-005 1.54 1000 Water 4.73 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 29.6 1.3e+004 0 Persistence Time: 4e+003 hr
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