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- Double-bond stereo
2-{(E)-[4-(Methylsulfanyl)benzylidene]amino}benzamide
CSc1ccc(cc1)/C=N/c2ccccc2C(=O)N
InChI=1S/C15H14N2OS/c1-19-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)15(16)18/h2-10H,1H3,(H2,16,18)/b17-10+
YYAIXWCMLRUEPS-LICLKQGHSA-N
CSID:695239, http://www.chemspider.com/Chemical-Structure.695239.html (accessed 14:52, May 2, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.35 (Adapted Stein & Brown method) Melting Pt (deg C): 187.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-009 (Modified Grain method) Subcooled liquid VP: 3.62E-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): 121.4 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.095E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -10.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8290 Biowin2 (Non-Linear Model) : 0.8654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5475 (weeks-months) Biowin4 (Primary Survey Model) : 3.6631 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0909 Biowin6 (MITI Non-Linear Model): 0.0411 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5417 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): 4.83E-005 Pa (3.62E-007 mm Hg) Log Koa (Koawin est ): 12.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0622 Octanol/air (Koa) model: 1.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.692 Mackay model : 0.833 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2470 E-12 cm3/molecule-sec Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.041 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.073E+004 Log Koc: 4.317 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 = 1.261 (BCF = 18.26) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 1.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.158E+008 hours (3.399E+007 days) Half-Life from Model Lake : 8.9E+009 hours (3.708E+008 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 3.95e-005 12.1 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.67e+003 hr
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