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- Double-bond stereo
N'-[(E)-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-5-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
O=C(c1nnc2c1CC(CC2)C(C)(C)CC)N/N=C/c3c(n(nc3C)c4ccccc4)C
InChI=1S/C25H32N6O/c1-6-25(4,5)18-12-13-22-20(14-18)23(28-27-22)24(32)29-26-15-21-16(2)30-31(17(21)3)19-10-8-7-9-11-19/h7-11,15,18H,6,12-14H2,1-5H3,(H,27,28)(H,29,32)/b26-15+
UEFRJCRGEMBCRI-CVKSISIWSA-N
CSID:7906937, http://www.chemspider.com/Chemical-Structure.7906937.html (accessed 03:28, Jun 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.21 (Adapted Stein & Brown method) Melting Pt (deg C): 283.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-015 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 0.01424 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12679 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.843E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -15.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7044 Biowin2 (Non-Linear Model) : 0.3209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7537 (months ) Biowin4 (Primary Survey Model) : 2.8010 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4215 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0044 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): 4.43E-010 Pa (3.32E-012 mm Hg) Log Koa (Koawin est ): 21.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E+003 Octanol/air (Koa) model: 1.58E+009 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 = 92.0708 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.394 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 : 4.324E+005 Log Koc: 5.636 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 = 3.925 (BCF = 8411) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 3.88E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.138E+014 hours (1.308E+013 days) Half-Life from Model Lake : 3.424E+015 hours (1.427E+014 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 5.5e-006 2.79 1000 Water 2.37 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 47.5 1.3e+004 0 Persistence Time: 5.24e+003 hr
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