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- Double-bond stereo
N-{4-[(E)-(3,5-Dichloro-2-hydroxybenzylidene)amino]phenyl}acetamide
CC(=O)Nc1ccc(cc1)/N=C/c2cc(cc(c2O)Cl)Cl
InChI=1S/C15H12Cl2N2O2/c1-9(20)19-13-4-2-12(3-5-13)18-8-10-6-11(16)7-14(17)15(10)21/h2-8,21H,1H3,(H,19,20)/b18-8+
RATQMDBHQOHFMZ-QGMBQPNBSA-N
CSID:12548114, http://www.chemspider.com/Chemical-Structure.12548114.html (accessed 00:20, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.71 (Adapted Stein & Brown method) Melting Pt (deg C): 208.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.29E-011 (Modified Grain method) Subcooled liquid VP: 6.4E-009 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): 74.28 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.378 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 : 6.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.173E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -12.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5548 Biowin2 (Non-Linear Model) : 0.1180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0740 (months ) Biowin4 (Primary Survey Model) : 3.2959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0062 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0747 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): 8.53E-007 Pa (6.4E-009 mm Hg) Log Koa (Koawin est ): 15.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52 Octanol/air (Koa) model: 1.23E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.3787 E-12 cm3/molecule-sec Half-Life = 0.615 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.386 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.124E+004 Log Koc: 4.327 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 = 1.300 (BCF = 19.95) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 6.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.634E+011 hours (6.81E+009 days) Half-Life from Model Lake : 1.783E+012 hours (7.429E+010 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 6.16e-006 14.8 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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