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- Double-bond stereo
3-(1-Methyl-1H-pyrrol-2-yl)-N'-[(E)-(2,4,5-trimethoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide
O=C(c1cc(nn1)c2n(ccc2)C)N/N=C/c3cc(OC)c(OC)cc3OC
InChI=1S/C19H21N5O4/c1-24-7-5-6-15(24)13-9-14(22-21-13)19(25)23-20-11-12-8-17(27-3)18(28-4)10-16(12)26-2/h5-11H,1-4H3,(H,21,22)(H,23,25)/b20-11+
QXDLTJZVPLCQFM-RGVLZGJSSA-N
CSID:7840052, http://www.chemspider.com/Chemical-Structure.7840052.html (accessed 02:03, May 3, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.31 (Adapted Stein & Brown method) Melting Pt (deg C): 266.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-014 (Modified Grain method) Subcooled liquid VP: 2.76E-011 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): 119.4 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.582E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -17.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9607 Biowin2 (Non-Linear Model) : 0.9867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1775 (months ) Biowin4 (Primary Survey Model) : 3.5259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1984 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5123 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): 3.68E-009 Pa (2.76E-011 mm Hg) Log Koa (Koawin est ): 18.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 815 Octanol/air (Koa) model: 1.89E+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 = 210.0648 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.43E+004 Log Koc: 4.386 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 = 0.663 (BCF = 4.6) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.87E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.131E+015 hours (2.554E+014 days) Half-Life from Model Lake : 6.688E+016 hours (2.787E+015 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 9.02e-008 1.22 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.69e+003 hr
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