N-(1,3-Benzothiazol-2-yl)-1-(4-chlorophenyl)methanimine
c1ccc2c(c1)nc(s2)N=Cc3ccc(cc3)Cl
InChI=1S/C14H9ClN2S/c15-11-7-5-10(6-8-11)9-16-14-17-12-3-1-2-4-13(12)18-14/h1-9H
ANIGWAOUZOMNAS-UHFFFAOYSA-N
CSID:798844, http://www.chemspider.com/Chemical-Structure.798844.html (accessed 04:32, Dec 6, 2023)
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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.80 (Adapted Stein & Brown method) Melting Pt (deg C): 148.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-007 (Modified Grain method) Subcooled liquid VP: 8.41E-006 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): 6.478 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.582E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -6.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4353 Biowin2 (Non-Linear Model) : 0.0532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3898 (weeks-months) Biowin4 (Primary Survey Model) : 3.2889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0371 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2965 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): 0.00112 Pa (8.41E-006 mm Hg) Log Koa (Koawin est ): 10.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00268 Octanol/air (Koa) model: 0.0124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0881 Mackay model : 0.176 Octanol/air (Koa) model: 0.498 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2695 E-12 cm3/molecule-sec Half-Life = 0.949 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.389 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.031E+005 Log Koc: 5.308 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 = 2.397 (BCF = 249.4) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 5.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.911E+005 hours (7962 days) Half-Life from Model Lake : 2.085E+006 hours (8.687E+004 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.038 22.8 1000 Water 11.2 900 1000 Soil 86 1.8e+003 1000 Sediment 2.77 8.1e+003 0 Persistence Time: 1.83e+003 hr
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