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2-Amino-4-{4-[(2-chloro-4-fluorophenoxy)methyl]-5-methyl-2-thienyl}-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
Cc1c(cc(s1)C2C(=C(OC3=C2C(=O)CCC3)N)C#N)COc4ccc(cc4Cl)F
InChI=1S/C22H18ClFN2O3S/c1-11-12(10-28-17-6-5-13(24)8-15(17)23)7-19(30-11)20-14(9-25)22(26)29-18-4-2-3-16(27)21(18)20/h5-8,20H,2-4,10,26H2,1H3
SAEMEDCZTTUYFT-UHFFFAOYSA-N
CSID:2403619, http://www.chemspider.com/Chemical-Structure.2403619.html (accessed 20:44, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.10 (Adapted Stein & Brown method) Melting Pt (deg C): 249.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-013 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 1.531 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.571E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -12.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0951 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3055 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9401 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1005 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0623 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 16.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 6.68E+003 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 = 215.8139 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 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 : 1.863E+004 Log Koc: 4.270 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 = 2.693 (BCF = 493.3) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 2.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.346E+010 hours (2.228E+009 days) Half-Life from Model Lake : 5.832E+011 hours (2.43E+010 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.00021 0.9 1000 Water 3.72 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 4.55 3.89e+004 0 Persistence Time: 8.33e+003 hr
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