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- Double-bond stereo
N'-[(E)-(3,5-Dimethyl-1-pentyl-1H-pyrazol-4-yl)methylene]-2-methyl-3-furohydrazide
O=C(N\N=C\c1c(n(nc1C)CCCCC)C)c2c(occ2)C
InChI=1S/C17H24N4O2/c1-5-6-7-9-21-13(3)16(12(2)20-21)11-18-19-17(22)15-8-10-23-14(15)4/h8,10-11H,5-7,9H2,1-4H3,(H,19,22)/b18-11+
KTIHMJQEZXJLHY-WOJGMQOQSA-N
CSID:7867241, http://www.chemspider.com/Chemical-Structure.7867241.html (accessed 04:33, May 9, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.69 (Adapted Stein & Brown method) Melting Pt (deg C): 201.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-009 (Modified Grain method) Subcooled liquid VP: 1.12E-007 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): 1.823 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.540E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -8.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8694 Biowin2 (Non-Linear Model) : 0.8900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5737 (weeks-months) Biowin4 (Primary Survey Model) : 3.4547 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1000 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7303 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): 1.49E-005 Pa (1.12E-007 mm Hg) Log Koa (Koawin est ): 13.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.201 Octanol/air (Koa) model: 4.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.879 Mackay model : 0.941 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.3970 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.360 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.133E+004 Log Koc: 4.329 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 = 2.665 (BCF = 462.4) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 2.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.579E+007 hours (1.491E+006 days) Half-Life from Model Lake : 3.904E+008 hours (1.627E+007 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.00228 2.72 1000 Water 10.4 900 1000 Soil 83.8 1.8e+003 1000 Sediment 5.81 8.1e+003 0 Persistence Time: 1.93e+003 hr
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