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- Double-bond stereo
N'-[(E)-(4-Fluorophenyl)methylene]-5-nitro-3-phenyl-1H-indole-2-carbohydrazide
Fc1ccc(cc1)/C=N/NC(=O)c3c(c2cc(ccc2n3)[N+]([O-])=O)c4ccccc4
InChI=1S/C22H15FN4O3/c23-16-8-6-14(7-9-16)13-24-26-22(28)21-20(15-4-2-1-3-5-15)18-12-17(27(29)30)10-11-19(18)25-21/h1-13,25H,(H,26,28)/b24-13+
KHPRCTPQINMCDV-ZMOGYAJESA-N
CSID:8398221, http://www.chemspider.com/Chemical-Structure.8398221.html (accessed 10:14, Jun 17, 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.92 (Adapted Stein & Brown method) Melting Pt (deg C): 278.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-015 (Modified Grain method) Subcooled liquid VP: 6.22E-012 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): 0.1353 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.062268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.874E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -14.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4310 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7554 (months ) Biowin4 (Primary Survey Model) : 3.1772 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5663 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2719 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): 8.29E-010 Pa (6.22E-012 mm Hg) Log Koa (Koawin est ): 19.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E+003 Octanol/air (Koa) model: 9.2E+006 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 = 24.8797 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.159 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.272E+006 Log Koc: 6.515 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 = 2.861 (BCF = 726.7) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 2.78E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.225E+013 hours (1.76E+012 days) Half-Life from Model Lake : 4.609E+014 hours (1.92E+013 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 3.39e-005 10.3 1000 Water 7.36 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 9.81 1.3e+004 0 Persistence Time: 3.17e+003 hr
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