- Double-bond stereo
2-[(Z)-[(3-Chloro-4-fluorophenyl)hydrazono](phenyl)methyl]pyridine
c1ccc(cc1)/C(=N/Nc2ccc(c(c2)Cl)F)/c3ccccn3
InChI=1S/C18H13ClFN3/c19-15-12-14(9-10-16(15)20)22-23-18(13-6-2-1-3-7-13)17-8-4-5-11-21-17/h1-12,22H/b23-18-
DVYKBPCCOZUJQZ-NKFKGCMQSA-N
CSID:4862443, http://www.chemspider.com/Chemical-Structure.4862443.html (accessed 16:02, Mar 29, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.19 (Adapted Stein & Brown method) Melting Pt (deg C): 159.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.52E-008 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.2947 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.385E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -8.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4264 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6735 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1684 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1479 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): 0.000301 Pa (2.26E-006 mm Hg) Log Koa (Koawin est ): 14.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00996 Octanol/air (Koa) model: 27.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.443 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2398 E-12 cm3/molecule-sec Half-Life = 0.702 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.422 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.628E+005 Log Koc: 5.821 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 = 3.328 (BCF = 2130) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 3.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.811E+007 hours (1.171E+006 days) Half-Life from Model Lake : 3.066E+008 hours (1.278E+007 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 7.31e-005 16.8 1000 Water 2.49 4.32e+003 1000 Soil 77.6 8.64e+003 1000 Sediment 19.9 3.89e+004 0 Persistence Time: 1.01e+004 hr
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