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- Double-bond stereo
N'-{(E)-[1-(2-Fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}acetohydrazide
Cc1cc(c(n1c2ccccc2F)C)/C=N/NC(=O)C
InChI=1S/C15H16FN3O/c1-10-8-13(9-17-18-12(3)20)11(2)19(10)15-7-5-4-6-14(15)16/h4-9H,1-3H3,(H,18,20)/b17-9+
DMEJMEHQHZAYGI-RQZCQDPDSA-N
CSID:5268615, http://www.chemspider.com/Chemical-Structure.5268615.html (accessed 10:47, Jul 5, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.75 (Adapted Stein & Brown method) Melting Pt (deg C): 182.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 67.56 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 238.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.278E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -12.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0832 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0385 (months ) Biowin4 (Primary Survey Model) : 3.3298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0311 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4311 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 14.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 193 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.8140 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.33E+004 Log Koc: 4.865 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 = 1.476 (BCF = 29.91) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 2.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.609E+010 hours (1.92E+009 days) Half-Life from Model Lake : 5.028E+011 hours (2.095E+010 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 2.25e-007 1.24 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.198 1.3e+004 0 Persistence Time: 2.6e+003 hr
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