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- Double-bond stereo
(2E,4E)-2-(1,3-Benzothiazol-2-ylsulfanyl)-5-phenyl-2,4-pentadienenitrile
c1ccc(cc1)/C=C/C=C(\C#N)/Sc2nc3ccccc3s2
InChI=1S/C18H12N2S2/c19-13-15(10-6-9-14-7-2-1-3-8-14)21-18-20-16-11-4-5-12-17(16)22-18/h1-12H/b9-6+,15-10+
GDSJJJSZNDZCGY-UJHPFZFGSA-N
CSID:4673038, http://www.chemspider.com/Chemical-Structure.4673038.html (accessed 01:23, 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) = 6.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.52 (Adapted Stein & Brown method) Melting Pt (deg C): 208.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-010 (Modified Grain method) Subcooled liquid VP: 3.78E-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): 0.01895 log Kow used: 6.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5605 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.389E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.35 (KowWin est) Log Kaw used: -9.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0301 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4307 (weeks-months) Biowin4 (Primary Survey Model) : 3.3251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0770 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0252 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): 5.04E-006 Pa (3.78E-008 mm Hg) Log Koa (Koawin est ): 16.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.595 Octanol/air (Koa) model: 3.49E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.3624 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.659 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.486000 E-17 cm3/molecule-sec Half-Life = 2.358 Days (at 7E11 mol/cm3) Half-Life = 56.593 Hrs Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.667E+005 Log Koc: 5.669 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 = 4.193 (BCF = 1.558e+004) log Kow used: 6.35 (estimated) Volatilization from Water: Henry LC: 3.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.722E+008 hours (1.134E+007 days) Half-Life from Model Lake : 2.97E+009 hours (1.237E+008 days) Removal In Wastewater Treatment: Total removal: 93.19 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.41 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 0.000467 3.14 1000 Water 2.42 900 1000 Soil 44.2 1.8e+003 1000 Sediment 53.3 8.1e+003 0 Persistence Time: 3.7e+003 hr
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