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- Double-bond stereo
4-[(E)-({5-[3-(Trifluoromethyl)phenyl]-2-furyl}methylene)amino]-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-ene-3,5-dione
FC(F)(F)c6cccc(c5oc(\C=N\N1C(=O)C4C(C1=O)C2\C=C/C4C3CC23)cc5)c6
InChI=1S/C23H17F3N2O3/c24-23(25,26)12-3-1-2-11(8-12)18-7-4-13(31-18)10-27-28-21(29)19-14-5-6-15(17-9-16(14)17)20(19)22(28)30/h1-8,10,14-17,19-20H,9H2/b27-10+
RVDYFDAXNLKYJU-YPXUMCKCSA-N
CSID:7832545, http://www.chemspider.com/Chemical-Structure.7832545.html (accessed 21:15, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.94 (Adapted Stein & Brown method) Melting Pt (deg C): 246.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-012 (Modified Grain method) Subcooled liquid VP: 3.96E-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): 0.1688 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018389 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.218E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -7.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0241 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7439 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9581 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3579 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2662 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): 5.28E-008 Pa (3.96E-010 mm Hg) Log Koa (Koawin est ): 11.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.8 Octanol/air (Koa) model: 0.185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.937 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.6531 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 7.655E+006 Log Koc: 6.884 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 = 2.992 (BCF = 980.9) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.045E+005 hours (2.519E+004 days) Half-Life from Model Lake : 6.595E+006 hours (2.748E+005 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.00666 0.768 1000 Water 4.97 4.32e+003 1000 Soil 80 8.64e+003 1000 Sediment 15 3.89e+004 0 Persistence Time: 5.31e+003 hr
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