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(E)-[(4R)-4-(4-Fluorophenyl)-2-hydroxy-6-oxo-1-cyclohexen-1-yl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]methaniminium
Cc1c(c2ccccc2[nH]1)CC/[NH+]=C/C3=C(C[C@H](CC3=O)c4ccc(cc4)F)O
InChI=1S/C24H23FN2O2/c1-15-19(20-4-2-3-5-22(20)27-15)10-11-26-14-21-23(28)12-17(13-24(21)29)16-6-8-18(25)9-7-16/h2-9,14,17,27-28H,10-13H2,1H3/p+1/b26-14+/t17-/m1/s1
PWBNELBDXSKLFE-OXVLKEGXSA-O
CSID:10054073, http://www.chemspider.com/Chemical-Structure.10054073.html (accessed 09:09, Jun 16, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.89 (Adapted Stein & Brown method) Melting Pt (deg C): 315.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-020 (Modified Grain method) Subcooled liquid VP: 1.97E-017 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): 235.9 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00071081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.315E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -20.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0808 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8401 (months ) Biowin4 (Primary Survey Model) : 3.1980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0855 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5790 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): 2.63E-015 Pa (1.97E-017 mm Hg) Log Koa (Koawin est ): 21.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+009 Octanol/air (Koa) model: 1.69E+009 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 = 327.3046 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.529 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 2.059E+005 Log Koc: 5.314 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 = 0.351 (BCF = 2.246) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 8.3E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+019 hours (5.815E+017 days) Half-Life from Model Lake : 1.523E+020 hours (6.344E+018 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 8.98e-005 0.648 1000 Water 37.3 1.44e+003 1000 Soil 62.6 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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