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- Double-bond stereo
(E)-1-(1,3-Benzodioxol-5-yl)-N-(4-{6-[(Z)-(1,3-benzodioxol-5-ylmethylene)amino]-1,3-benzoxazol-2-yl}phenyl)methanimine
c1cc(ccc1c2nc3ccc(cc3o2)/N=C\c4ccc5c(c4)OCO5)/N=C/c6ccc7c(c6)OCO7
InChI=1S/C29H19N3O5/c1-9-24-27(35-16-33-24)11-18(1)14-30-21-5-3-20(4-6-21)29-32-23-8-7-22(13-26(23)37-29)31-15-19-2-10-25-28(12-19)36-17-34-25/h1-15H,16-17H2/b30-14+,31-15-
LUTWSEBXDGOLEA-ZNEPZJMHSA-N
CSID:17948507, http://www.chemspider.com/Chemical-Structure.17948507.html (accessed 16:39, Jul 7, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.82 (Adapted Stein & Brown method) Melting Pt (deg C): 286.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-015 (Modified Grain method) Subcooled liquid VP: 2.09E-012 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): 0.006005 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1013e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.799E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -15.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0422 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8850 (months ) Biowin4 (Primary Survey Model) : 3.4500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1636 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1337 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): 2.79E-010 Pa (2.09E-012 mm Hg) Log Koa (Koawin est ): 21.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+004 Octanol/air (Koa) model: 2.64E+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 = 108.5646 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.182 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.118E+009 Log Koc: 9.049 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 = 3.938 (BCF = 8665) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 2.38E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.443E+013 hours (2.268E+012 days) Half-Life from Model Lake : 5.937E+014 hours (2.474E+013 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 5.47e-005 2.36 1000 Water 2.35 1.44e+003 1000 Soil 50 2.88e+003 1000 Sediment 47.7 1.3e+004 0 Persistence Time: 5.26e+003 hr
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