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- Double-bond stereo
3-Chloro-N'-[(E)-(4-fluorophenyl)methylene]-1-benzothiophene-2-carbohydrazide
c1ccc2c(c1)c(c(s2)C(=O)N/N=C/c3ccc(cc3)F)Cl
InChI=1S/C16H10ClFN2OS/c17-14-12-3-1-2-4-13(12)22-15(14)16(21)20-19-9-10-5-7-11(18)8-6-10/h1-9H,(H,20,21)/b19-9+
HKDJTVMYSCJBFN-DJKKODMXSA-N
CSID:4491819, http://www.chemspider.com/Chemical-Structure.4491819.html (accessed 22:03, Jun 15, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.53 (Adapted Stein & Brown method) Melting Pt (deg C): 212.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-010 (Modified Grain method) Subcooled liquid VP: 2.82E-008 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): 0.8873 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0916 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.416E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -9.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4033 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8502 (months ) Biowin4 (Primary Survey Model) : 3.2157 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1983 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2965 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): 3.76E-006 Pa (2.82E-008 mm Hg) Log Koa (Koawin est ): 13.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.798 Octanol/air (Koa) model: 11.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8069 E-12 cm3/molecule-sec Half-Life = 0.569 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.216E+005 Log Koc: 5.085 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 = 2.859 (BCF = 723.1) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 2.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.877E+007 hours (2.032E+006 days) Half-Life from Model Lake : 5.32E+008 hours (2.217E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.00414 13.6 1000 Water 7.45 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 9.7 1.3e+004 0 Persistence Time: 3.13e+003 hr
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