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- Double-bond stereo
(2Z)-2-Cyano-2-{(5Z)-4-oxo-3-phenyl-5-[(2E)-3-phenyl-2-propen-1-ylidene]-1,3-thiazolidin-2-ylidene}-N-phenylacetamide
c1ccc(cc1)/C=C/C=c\2/c(=O)n(/c(=C(\C#N)/C(=O)Nc3ccccc3)/s2)c4ccccc4
InChI=1S/C27H19N3O2S/c28-19-23(25(31)29-21-14-6-2-7-15-21)27-30(22-16-8-3-9-17-22)26(32)24(33-27)18-10-13-20-11-4-1-5-12-20/h1-18H,(H,29,31)/b13-10+,24-18-,27-23-
JBIIMLBJNKFAJI-MXTTUICWSA-N
CSID:4723132, http://www.chemspider.com/Chemical-Structure.4723132.html (accessed 01:41, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.54 (Adapted Stein & Brown method) Melting Pt (deg C): 313.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-017 (Modified Grain method) Subcooled liquid VP: 6.01E-014 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): 0.02791 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69105 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.248E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -12.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6451 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0810 (months ) Biowin4 (Primary Survey Model) : 3.5595 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1585 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2971 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): 8.01E-012 Pa (6.01E-014 mm Hg) Log Koa (Koawin est ): 17.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+005 Octanol/air (Koa) model: 4.46E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.8036 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.996 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.728750 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.827 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.436E+005 Log Koc: 5.975 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 = 3.326 (BCF = 2119) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 2.29E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.421E+010 hours (2.259E+009 days) Half-Life from Model Lake : 5.914E+011 hours (2.464E+010 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.0207 1.17 1000 Water 7.16 1.44e+003 1000 Soil 57.1 2.88e+003 1000 Sediment 35.7 1.3e+004 0 Persistence Time: 2.54e+003 hr
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