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- Double-bond stereo
(2E)-3-(5-Nitro-2-furyl)-2-(4-phenyl-1,3-thiazol-2-yl)acrylonitrile
c1ccc(cc1)c2csc(n2)/C(=C/c3ccc(o3)[N+](=O)[O-])/C#N
InChI=1S/C16H9N3O3S/c17-9-12(8-13-6-7-15(22-13)19(20)21)16-18-14(10-23-16)11-4-2-1-3-5-11/h1-8,10H/b12-8+
IXXHUEVERWNGPM-XYOKQWHBSA-N
CSID:4862708, http://www.chemspider.com/Chemical-Structure.4862708.html (accessed 15:26, Apr 25, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.35 (Adapted Stein & Brown method) Melting Pt (deg C): 211.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-010 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 1.828 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.53 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 : 5.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.797E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -11.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7237 Biowin2 (Non-Linear Model) : 0.9131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2547 (weeks-months) Biowin4 (Primary Survey Model) : 3.2126 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2938 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0032 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): 4.27E-006 Pa (3.2E-008 mm Hg) Log Koa (Koawin est ): 15.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.703 Octanol/air (Koa) model: 359 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.3367 E-12 cm3/molecule-sec Half-Life = 0.440 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.274 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.615E+005 Log Koc: 5.208 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 = 2.036 (BCF = 108.7) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 5.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+010 hours (7.397E+008 days) Half-Life from Model Lake : 1.937E+011 hours (8.07E+009 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 1.73e-005 7.11 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.94 8.1e+003 0 Persistence Time: 1.84e+003 hr
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