- Double-bond stereo
N'-[(E)-(3,4-Dimethoxyphenyl)methylene]-3-(4-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
COc1ccc(cc1)c2cc([nH]n2)C(=O)N/N=C/c3ccc(c(c3)OC)OC
InChI=1S/C20H20N4O4/c1-26-15-7-5-14(6-8-15)16-11-17(23-22-16)20(25)24-21-12-13-4-9-18(27-2)19(10-13)28-3/h4-12H,1-3H3,(H,22,23)(H,24,25)/b21-12+
KRPKVOMRVTUCRW-CIAFOILYSA-N
CSID:4493266, http://www.chemspider.com/Chemical-Structure.4493266.html (accessed 01:31, Apr 20, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.01 (Adapted Stein & Brown method) Melting Pt (deg C): 265.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-014 (Modified Grain method) Subcooled liquid VP: 3.17E-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): 40.86 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.869E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -15.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9622 Biowin2 (Non-Linear Model) : 0.9873 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1842 (months ) Biowin4 (Primary Survey Model) : 3.5303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2233 Biowin6 (MITI Non-Linear Model): 0.0389 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4011 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): 4.23E-009 Pa (3.17E-011 mm Hg) Log Koa (Koawin est ): 18.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 710 Octanol/air (Koa) model: 2.52E+005 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 = 95.7829 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.340 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.656E+004 Log Koc: 4.424 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 = 1.099 (BCF = 12.57) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 5.21E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.192E+014 hours (9.133E+012 days) Half-Life from Model Lake : 2.391E+015 hours (9.963E+013 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 1.65e-006 2.68 1000 Water 16.8 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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