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- Double-bond stereo
Ethyl 4-{(E)-[2-(4-chlorophenoxy)benzylidene]amino}benzoate
CCOC(=O)c1ccc(cc1)/N=C/c2ccccc2Oc3ccc(cc3)Cl
InChI=1S/C22H18ClNO3/c1-2-26-22(25)16-7-11-19(12-8-16)24-15-17-5-3-4-6-21(17)27-20-13-9-18(23)10-14-20/h3-15H,2H2,1H3/b24-15+
ZMRHXCUXGNWXIW-BUVRLJJBSA-N
CSID:3784900, http://www.chemspider.com/Chemical-Structure.3784900.html (accessed 10:40, May 21, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.92 (Adapted Stein & Brown method) Melting Pt (deg C): 185.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-009 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.1019 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.094984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.211E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -6.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6904 Biowin2 (Non-Linear Model) : 0.8729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2353 (months ) Biowin4 (Primary Survey Model) : 3.4405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2659 Biowin6 (MITI Non-Linear Model): 0.0608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3820 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): 1.56E-005 Pa (1.17E-007 mm Hg) Log Koa (Koawin est ): 11.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.192 Octanol/air (Koa) model: 0.108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.874 Mackay model : 0.939 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0071 E-12 cm3/molecule-sec Half-Life = 1.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.826 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.62E+005 Log Koc: 5.665 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec Kb Half-Life at pH 8: 32.188 years Kb Half-Life at pH 7: 321.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.449 (BCF = 2815) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.36E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.391E+004 hours (3496 days) Half-Life from Model Lake : 9.155E+005 hours (3.815E+004 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.117 25.7 1000 Water 5.1 1.44e+003 1000 Soil 59.5 2.88e+003 1000 Sediment 35.3 1.3e+004 0 Persistence Time: 3.47e+003 hr
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