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- Double-bond stereo
4-(Ethylamino)-N'-{(E)-[3-methyl-1-phenyl-5-(1-pyrrolidinyl)-1H-pyrazol-4-yl]methylene}-3-nitrobenzohydrazide
[O-][N+](=O)c1c(NCC)ccc(c1)C(=O)N\N=C\c3c(nn(c2ccccc2)c3N4CCCC4)C
InChI=1S/C24H27N7O3/c1-3-25-21-12-11-18(15-22(21)31(33)34)23(32)27-26-16-20-17(2)28-30(19-9-5-4-6-10-19)24(20)29-13-7-8-14-29/h4-6,9-12,15-16,25H,3,7-8,13-14H2,1-2H3,(H,27,32)/b26-16+
YYEBAWNWKVJNSQ-WGOQTCKBSA-N
CSID:7921055, http://www.chemspider.com/Chemical-Structure.7921055.html (accessed 00:52, May 21, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.83 (Adapted Stein & Brown method) Melting Pt (deg C): 293.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-016 (Modified Grain method) Subcooled liquid VP: 8.34E-013 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): 0.1168 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.430E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -19.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0335 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5671 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6135 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8648 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1482 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): 1.11E-010 Pa (8.34E-013 mm Hg) Log Koa (Koawin est ): 23.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E+004 Octanol/air (Koa) model: 2.19E+011 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 = 76.1611 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.685 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 : 2.788E+005 Log Koc: 5.445 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 = 2.936 (BCF = 863.3) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 1.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.735E+017 hours (3.639E+016 days) Half-Life from Model Lake : 9.529E+018 hours (3.97E+017 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 5.12e-009 3.37 1000 Water 3.32 4.32e+003 1000 Soil 88.2 8.64e+003 1000 Sediment 8.52 3.89e+004 0 Persistence Time: 8.89e+003 hr
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