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- Double-bond stereo
5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N'-{(E)-[4-methoxy-3-(4-morpholinylmethyl)phenyl]methylene}-2-furohydrazide
O=C(c1oc(cc1)Cn2nc(cc2C)C)N\N=C\c3cc(c(OC)cc3)CN4CCOCC4
InChI=1S/C24H29N5O4/c1-17-12-18(2)29(27-17)16-21-5-7-23(33-21)24(30)26-25-14-19-4-6-22(31-3)20(13-19)15-28-8-10-32-11-9-28/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,30)/b25-14+
ICDKIJLELMVKPT-AFUMVMLFSA-N
CSID:7891995, http://www.chemspider.com/Chemical-Structure.7891995.html (accessed 01:30, Jul 6, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.32 (Adapted Stein & Brown method) Melting Pt (deg C): 268.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-014 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 6.33 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 261.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.271E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -17.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2212 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7301 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8386 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4289 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1753 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): 2.89E-009 Pa (2.17E-011 mm Hg) Log Koa (Koawin est ): 19.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+003 Octanol/air (Koa) model: 2.33E+007 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 = 358.9808 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.453 Min 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 : 4.925E+004 Log Koc: 4.692 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 = 1.430 (BCF = 26.9) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.52E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.185E+015 hours (3.41E+014 days) Half-Life from Model Lake : 8.929E+016 hours (3.72E+015 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 2.78e-008 0.715 1000 Water 8.74 4.32e+003 1000 Soil 91.1 8.64e+003 1000 Sediment 0.141 3.89e+004 0 Persistence Time: 5.73e+003 hr
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