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N'-[(4Z)-6-(4-Benzyl-1-piperidinyl)-5-nitro-4(1H)-pyrimidinylidene]-2-(4-nitrophenyl)acetohydrazide
c1ccc(cc1)CC2CCN(CC2)c3c(c(ncn3)NNC(=O)Cc4ccc(cc4)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C24H25N7O5/c32-21(15-18-6-8-20(9-7-18)30(33)34)27-28-23-22(31(35)36)24(26-16-25-23)29-12-10-19(11-13-29)14-17-4-2-1-3-5-17/h1-9,16,19H,10-15H2,(H,27,32)(H,25,26,28)
AZBKHSYNOZYDKD-UHFFFAOYSA-N
CSID:12045966, http://www.chemspider.com/Chemical-Structure.12045966.html (accessed 05:12, Jun 18, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.53 (Adapted Stein & Brown method) Melting Pt (deg C): 309.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-017 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.1837 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.7202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.570E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -18.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0644 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3913 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5017 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.5210 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0872 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): 1.49E-011 Pa (1.12E-013 mm Hg) Log Koa (Koawin est ): 22.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+005 Octanol/air (Koa) model: 7.55E+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 = 40.6581 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.157 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 : 6.474E+005 Log Koc: 5.811 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 = 2.587 (BCF = 386.1) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.77E+016 hours (3.654E+015 days) Half-Life from Model Lake : 9.568E+017 hours (3.987E+016 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 4.63e-007 6.31 1000 Water 3.8 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.28 3.89e+004 0 Persistence Time: 8.34e+003 hr
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