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- Double-bond stereo
(2E)-3-[4-(Dimethylamino)phenyl]-2-[4-(3-oxo-3H-benzo[f]chromen-2-yl)-1,3-thiazol-2-yl]acrylonitrile
CN(C)c1ccc(cc1)/C=C(\C#N)/c2nc(cs2)c3cc4c5ccccc5ccc4oc3=O
InChI=1S/C27H19N3O2S/c1-30(2)20-10-7-17(8-11-20)13-19(15-28)26-29-24(16-33-26)23-14-22-21-6-4-3-5-18(21)9-12-25(22)32-27(23)31/h3-14,16H,1-2H3/b19-13+
RTDLCVLVPPWVFV-CPNJWEJPSA-N
CSID:4489306, http://www.chemspider.com/Chemical-Structure.4489306.html (accessed 02:00, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.76 (Adapted Stein & Brown method) Melting Pt (deg C): 289.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-015 (Modified Grain method) Subcooled liquid VP: 1.55E-012 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): 0.02731 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.920E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -15.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8095 Biowin2 (Non-Linear Model) : 0.9580 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0088 (months ) Biowin4 (Primary Survey Model) : 3.0749 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1911 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4228 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): 2.07E-010 Pa (1.55E-012 mm Hg) Log Koa (Koawin est ): 20.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+004 Octanol/air (Koa) model: 5.93E+007 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 = 264.5234 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.113 Min Ozone Reaction: OVERALL Ozone Rate Constant = 26.459999 E-17 cm3/molecule-sec Half-Life = 0.043 Days (at 7E11 mol/cm3) Half-Life = 1.039 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 : 1.23E+006 Log Koc: 6.090 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 = 3.335 (BCF = 2161) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 1.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.053E+013 hours (2.939E+012 days) Half-Life from Model Lake : 7.694E+014 hours (3.206E+013 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 7.55e-005 0.502 1000 Water 5.18 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 26.4 1.3e+004 0 Persistence Time: 3.82e+003 hr
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