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- Double-bond stereo
3-{(2Z)-2-[2,4-Bis(4-methyl-1-piperidinyl)-5-nitrobenzylidene]hydrazino}-5-methyl-4H-1,2,4-triazol-4-amine
Cc1nnc(n1N)N/N=C\c2cc(c(cc2N3CCC(CC3)C)N4CCC(CC4)C)[N+](=O)[O-]
InChI=1S/C22H33N9O2/c1-15-4-8-28(9-5-15)19-13-20(29-10-6-16(2)7-11-29)21(31(32)33)12-18(19)14-24-26-22-27-25-17(3)30(22)23/h12-16H,4-11,23H2,1-3H3,(H,26,27)/b24-14-
LVUBBZPTPZIYDU-OYKKKHCWSA-N
CSID:4773642, http://www.chemspider.com/Chemical-Structure.4773642.html (accessed 23:33, Jun 3, 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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 768.06 (Adapted Stein & Brown method) Melting Pt (deg C): 337.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-022 (Modified Grain method) Subcooled liquid VP: 5.68E-019 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): 57.61 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.658E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -26.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1743 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6057 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5445 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5934 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3212 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): 7.57E-017 Pa (5.68E-019 mm Hg) Log Koa (Koawin est ): 28.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.96E+010 Octanol/air (Koa) model: 2.7E+015 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 = 256.6689 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.004 Min 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 : 5.838E+007 Log Koc: 7.766 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 = 0.536 (BCF = 3.438) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 9.04E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.384E+025 hours (5.766E+023 days) Half-Life from Model Lake : 1.51E+026 hours (6.29E+024 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 2.54e-009 1 1000 Water 34.4 4.32e+003 1000 Soil 65.5 8.64e+003 1000 Sediment 0.0965 3.89e+004 0 Persistence Time: 2.21e+003 hr
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