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- Double-bond stereo
4-{2-Fluoro-4-[(1E)-N-(4-fluorophenyl)ethanehydrazonoyl]phenyl}morpholine
Fc1ccc(cc1)N\N=C(\c3cc(F)c(N2CCOCC2)cc3)C
InChI=1S/C18H19F2N3O/c1-13(21-22-16-5-3-15(19)4-6-16)14-2-7-18(17(20)12-14)23-8-10-24-11-9-23/h2-7,12,22H,8-11H2,1H3/b21-13+
OSAGDUJMZXSTBL-FYJGNVAPSA-N
CSID:7874674, http://www.chemspider.com/Chemical-Structure.7874674.html (accessed 18:12, Apr 28, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.07 (Adapted Stein & Brown method) Melting Pt (deg C): 150.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-007 (Modified Grain method) Subcooled liquid VP: 5.59E-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): 1.043 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.229E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -8.480 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5828 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3895 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0988 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1854 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7237 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): 0.000745 Pa (5.59E-006 mm Hg) Log Koa (Koawin est ): 13.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00403 Octanol/air (Koa) model: 2.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.127 Mackay model : 0.244 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.7293 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.863 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.185 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.297E+004 Log Koc: 4.518 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 = 2.804 (BCF = 636.3) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 8.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.316E+007 hours (5.482E+005 days) Half-Life from Model Lake : 1.435E+008 hours (5.981E+006 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.000149 1.73 1000 Water 3.54 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 6.08 3.89e+004 0 Persistence Time: 8.58e+003 hr
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