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- Double-bond stereo
(E)-N-[4-(1,3-Benzothiazol-2-yl)phenyl]-1-(2-thienyl)methanimine
c1ccc2c(c1)nc(s2)c3ccc(cc3)/N=C/c4cccs4
InChI=1S/C18H12N2S2/c1-2-6-17-16(5-1)20-18(22-17)13-7-9-14(10-8-13)19-12-15-4-3-11-21-15/h1-12H/b19-12+
LSVWSSMVUGMPMU-XDHOZWIPSA-N
CSID:356569, http://www.chemspider.com/Chemical-Structure.356569.html (accessed 01:27, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.06 (Adapted Stein & Brown method) Melting Pt (deg C): 205.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-010 (Modified Grain method) Subcooled liquid VP: 6.54E-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): 0.5393 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35076 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.254E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -7.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5950 Biowin2 (Non-Linear Model) : 0.1763 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4911 (weeks-months) Biowin4 (Primary Survey Model) : 3.3854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1605 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1806 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): 8.72E-006 Pa (6.54E-008 mm Hg) Log Koa (Koawin est ): 12.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.344 Octanol/air (Koa) model: 1.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.4262 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.568E+006 Log Koc: 6.410 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 = 3.120 (BCF = 1320) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 2.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.677E+006 hours (1.532E+005 days) Half-Life from Model Lake : 4.012E+007 hours (1.672E+006 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0276 6.35 1000 Water 8.84 900 1000 Soil 72.6 1.8e+003 1000 Sediment 18.5 8.1e+003 0 Persistence Time: 2.05e+003 hr
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