Try beta.chemspider
- Double-bond stereo
(6E)-6-({(E)-2-[(2-Hydroxyphenyl)amino]vinyl}imino)-2,4-cyclohexadien-1-one
c1ccc(c(c1)N/C=C/N=C/2\C=CC=CC2=O)O
InChI=1S/C14H12N2O2/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18/h1-10,15,17H/b10-9+,16-12+
OMJNMRJMNUREOJ-HMSDUJDUSA-N
CSID:4512439, http://www.chemspider.com/Chemical-Structure.4512439.html (accessed 00:16, Apr 27, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.51 (Adapted Stein & Brown method) Melting Pt (deg C): 146.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-007 (Modified Grain method) Subcooled liquid VP: 1.92E-006 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): 161.5 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.291 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.212E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -10.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5221 Biowin2 (Non-Linear Model) : 0.1354 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5672 (weeks-months) Biowin4 (Primary Survey Model) : 3.4102 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0916 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5758 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): 0.000256 Pa (1.92E-006 mm Hg) Log Koa (Koawin est ): 13.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0117 Octanol/air (Koa) model: 4.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.297 Mackay model : 0.484 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.8449 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 205.5809 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.633 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.624 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.897500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.277 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.163 Days (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1375 Log Koc: 3.138 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 = 1.301 (BCF = 20) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 4.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.86E+009 hours (7.749E+007 days) Half-Life from Model Lake : 2.029E+010 hours (8.453E+008 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 5.96e-006 1.22 1000 Water 15.1 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.15 8.1e+003 0 Persistence Time: 1.68e+003 hr
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