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- Double-bond stereo
1-[4-(5-{(Z)-[(Pentafluorophenyl)hydrazono]methyl}-2-furyl)phenyl]ethanone
CC(=O)c1ccc(cc1)c2ccc(o2)/C=N\Nc3c(c(c(c(c3F)F)F)F)F
InChI=1S/C19H11F5N2O2/c1-9(27)10-2-4-11(5-3-10)13-7-6-12(28-13)8-25-26-19-17(23)15(21)14(20)16(22)18(19)24/h2-8,26H,1H3/b25-8-
HVLDQIOMPRGCOU-JAHAZDFLSA-N
CSID:4756688, http://www.chemspider.com/Chemical-Structure.4756688.html (accessed 22:16, Apr 23, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.33 (Adapted Stein & Brown method) Melting Pt (deg C): 176.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.8E-008 (Modified Grain method) Subcooled liquid VP: 1.42E-006 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): 0.1726 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6468 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.142E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -8.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.4833 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.2706 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2163 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1749 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): 0.000189 Pa (1.42E-006 mm Hg) Log Koa (Koawin est ): 13.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0158 Octanol/air (Koa) model: 5.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.364 Mackay model : 0.559 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.3710 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.390 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.629E+005 Log Koc: 5.666 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 = 2.323 (BCF = 210.3) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.376E+006 hours (3.907E+005 days) Half-Life from Model Lake : 1.023E+008 hours (4.262E+006 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.000307 2.78 1000 Water 2.89 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 14.7 3.89e+004 0 Persistence Time: 9.43e+003 hr
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