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- Double-bond stereo
N'-[(E)-(2-Methyl-1H-indol-3-yl)methylene]-3-phenyl-1H-pyrazole-5-carbohydrazide
Cc1c(c2ccccc2[nH]1)/C=N/NC(=O)c3cc(n[nH]3)c4ccccc4
InChI=1S/C20H17N5O/c1-13-16(15-9-5-6-10-17(15)22-13)12-21-25-20(26)19-11-18(23-24-19)14-7-3-2-4-8-14/h2-12,22H,1H3,(H,23,24)(H,25,26)/b21-12+
FTURORQJMPESRY-CIAFOILYSA-N
CSID:20515066, http://www.chemspider.com/Chemical-Structure.20515066.html (accessed 21:30, Jul 1, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.44 (Adapted Stein & Brown method) Melting Pt (deg C): 276.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method) Subcooled liquid VP: 7.68E-012 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): 12.08 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2176 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.788E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -15.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7668 Biowin2 (Non-Linear Model) : 0.6245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3875 (weeks-months) Biowin4 (Primary Survey Model) : 3.2887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1956 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2387 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): 1.02E-009 Pa (7.68E-012 mm Hg) Log Koa (Koawin est ): 18.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E+003 Octanol/air (Koa) model: 2.18E+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 = 237.3244 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 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 : 1.667E+005 Log Koc: 5.222 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 = 1.779 (BCF = 60.16) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 4.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.374E+014 hours (9.892E+012 days) Half-Life from Model Lake : 2.59E+015 hours (1.079E+014 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 7.83e-006 1.08 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.457 8.1e+003 0 Persistence Time: 1.81e+003 hr
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