- Double-bond stereo
4-[(E)-(1-Naphthylimino)methyl]phenyl benzoate
c1ccc(cc1)C(=O)Oc2ccc(cc2)/C=N/c3cccc4c3cccc4
InChI=1S/C24H17NO2/c26-24(20-8-2-1-3-9-20)27-21-15-13-18(14-16-21)17-25-23-12-6-10-19-7-4-5-11-22(19)23/h1-17H/b25-17+
BDTLYTFMDSMZMB-KOEQRZSOSA-N
CSID:496818, http://www.chemspider.com/Chemical-Structure.496818.html (accessed 01:51, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.87 (Adapted Stein & Brown method) Melting Pt (deg C): 191.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-010 (Modified Grain method) Subcooled liquid VP: 4.4E-008 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): 0.1403 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042504 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 : 2.29E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.594E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -6.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8825 Biowin2 (Non-Linear Model) : 0.9801 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5848 (weeks-months) Biowin4 (Primary Survey Model) : 3.5746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1322 Biowin6 (MITI Non-Linear Model): 0.0480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2677 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): 5.87E-006 Pa (4.4E-008 mm Hg) Log Koa (Koawin est ): 11.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.511 Octanol/air (Koa) model: 0.0706 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.85 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8101 E-12 cm3/molecule-sec Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.413E+006 Log Koc: 6.382 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.650E-001 L/mol-sec Kb Half-Life at pH 8: 30.275 days Kb Half-Life at pH 7: 302.749 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.481 (BCF = 3024) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 2.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.793E+004 hours (1997 days) Half-Life from Model Lake : 5.23E+005 hours (2.179E+004 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.13 8.33 1000 Water 7.16 900 1000 Soil 52.7 1.8e+003 1000 Sediment 40 8.1e+003 0 Persistence Time: 2.03e+003 hr
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