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- Double-bond stereo
(2E)-2-[4-(4-Bromophenyl)-1,3-thiazol-2(3H)-ylidene]-4-[butyl(methyl)amino]-3-oxobutanenitrile
CCCCN(C)CC(=O)/C(=C/1\NC(=CS1)c2ccc(cc2)Br)/C#N
InChI=1S/C18H20BrN3OS/c1-3-4-9-22(2)11-17(23)15(10-20)18-21-16(12-24-18)13-5-7-14(19)8-6-13/h5-8,12,21H,3-4,9,11H2,1-2H3/b18-15+
ZEWHVPDQKZSTHI-OBGWFSINSA-N
CSID:4895257, http://www.chemspider.com/Chemical-Structure.4895257.html (accessed 05:15, Jul 8, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.63 (Adapted Stein & Brown method) Melting Pt (deg C): 215.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-010 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 0.2241 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4537.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.438E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -10.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.490 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8146 Biowin2 (Non-Linear Model) : 0.6183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1283 (months ) Biowin4 (Primary Survey Model) : 3.0449 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0454 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2815 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): 2.64E-006 Pa (1.98E-008 mm Hg) Log Koa (Koawin est ): 16.490 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 7.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.6906 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.108750 E-17 cm3/molecule-sec Half-Life = 0.543 Days (at 7E11 mol/cm3) Half-Life = 13.043 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.483E+004 Log Koc: 4.171 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 = 3.663 (BCF = 4606) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 3.7E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.19E+009 hours (1.329E+008 days) Half-Life from Model Lake : 3.48E+010 hours (1.45E+009 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 7.02e-005 1.1 1000 Water 3.4 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 4.61e+003 hr
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