Try beta.chemspider
- Double-bond stereo
4-{(E)-[3-(4-Nitrophenyl)-2-propen-1-ylidene]amino}benzoic acid
c1cc(ccc1C=C/C=N/c2ccc(cc2)C(=O)O)[N+](=O)[O-]
InChI=1S/C16H12N2O4/c19-16(20)13-5-7-14(8-6-13)17-11-1-2-12-3-9-15(10-4-12)18(21)22/h1-11H,(H,19,20)/b2-1?,17-11+
MTAWZMIULVBHNF-LNRJQXFVSA-N
CSID:3120317, http://www.chemspider.com/Chemical-Structure.3120317.html (accessed 22:34, Jun 15, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.94 (Adapted Stein & Brown method) Melting Pt (deg C): 195.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-009 (Modified Grain method) Subcooled liquid VP: 2.21E-007 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): 3.877 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.550E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -9.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4783 Biowin2 (Non-Linear Model) : 0.2167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4627 (weeks-months) Biowin4 (Primary Survey Model) : 3.3196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0475 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1887 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): 2.95E-005 Pa (2.21E-007 mm Hg) Log Koa (Koawin est ): 13.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 4.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.786 Mackay model : 0.891 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.6726 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.2726 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.151 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.908 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] Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7156 Log Koc: 3.855 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 = 0.500 (BCF = 3.162) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 5.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.771E+008 hours (7.38E+006 days) Half-Life from Model Lake : 1.932E+009 hours (8.051E+007 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.000259 2.08 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.23 8.1e+003 0 Persistence Time: 1.85e+003 hr
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