Try beta.chemspider
- Double-bond stereo
6-{(E)-[(2-Hydroxybenzoyl)hydrazono]methyl}-2,3-dimethoxybenzoic acid
COc1ccc(c(c1OC)C(=O)O)/C=N/NC(=O)c2ccccc2O
InChI=1S/C17H16N2O6/c1-24-13-8-7-10(14(17(22)23)15(13)25-2)9-18-19-16(21)11-5-3-4-6-12(11)20/h3-9,20H,1-2H3,(H,19,21)(H,22,23)/b18-9+
GTICARVOKADSHU-GIJQJNRQSA-N
CSID:5264602, http://www.chemspider.com/Chemical-Structure.5264602.html (accessed 11:37, May 11, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.46 (Adapted Stein & Brown method) Melting Pt (deg C): 245.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 3.7E-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): 1323 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2938.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.068E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -15.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1401 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4663 (weeks-months) Biowin4 (Primary Survey Model) : 3.5526 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5598 Biowin6 (MITI Non-Linear Model): 0.3071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8398 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): 4.93E-009 Pa (3.7E-011 mm Hg) Log Koa (Koawin est ): 17.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 608 Octanol/air (Koa) model: 4.31E+004 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 = 56.4804 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.273 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 576.9 Log Koc: 2.761 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: 1.50 (estimated) Volatilization from Water: Henry LC: 4.41E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.464E+014 hours (1.026E+013 days) Half-Life from Model Lake : 2.688E+015 hours (1.12E+014 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 2.01e-006 4.55 1000 Water 32.9 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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