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- Double-bond stereo
4-Cyano-2-fluoro-N'-[(E)-(3-hydroxy-4-methoxyphenyl)methylene]benzohydrazide
N#Cc1ccc(c(F)c1)C(=O)N\N=C\c2ccc(OC)c(O)c2
InChI=1S/C16H12FN3O3/c1-23-15-5-3-11(7-14(15)21)9-19-20-16(22)12-4-2-10(8-18)6-13(12)17/h2-7,9,21H,1H3,(H,20,22)/b19-9+
OJPVKHJINGBLLN-DJKKODMXSA-N
CSID:7835465, http://www.chemspider.com/Chemical-Structure.7835465.html (accessed 18:41, Apr 24, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.49 (Adapted Stein & Brown method) Melting Pt (deg C): 217.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method) Subcooled liquid VP: 1.96E-009 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): 594.6 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 451.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.213E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -14.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3431 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0158 (months ) Biowin4 (Primary Survey Model) : 3.4608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1686 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4758 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): 2.61E-007 Pa (1.96E-009 mm Hg) Log Koa (Koawin est ): 16.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.5 Octanol/air (Koa) model: 2.49E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0954 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8530 Log Koc: 3.931 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 = 0.176 (BCF = 1.501) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 3.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.121E+013 hours (1.301E+012 days) Half-Life from Model Lake : 3.405E+014 hours (1.419E+013 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.22e-007 3.33 1000 Water 41.3 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.33e+003 hr
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