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3-Amino-5-[(2-aminoethyl)(isopropyl)amino]-N-{(E)-[2-(4-azido-2-hydroxybenzoyl)hydrazino]methylene}-6-chloro-2-pyrazinecarboxamide
CC(C)N(CCN)c1c(nc(c(n1)N)C(=O)/N=C/NNC(=O)c2ccc(cc2O)N=[N+]=[N-])Cl
InChI=1S/C18H22ClN11O3/c1-9(2)30(6-5-20)16-14(19)25-13(15(21)26-16)18(33)23-8-24-28-17(32)11-4-3-10(27-29-22)7-12(11)31/h3-4,7-9,31H,5-6,20H2,1-2H3,(H2,21,26)(H,28,32)(H,23,24,33)
PSGDLBVKPATNTL-UHFFFAOYSA-N
CSID:2340618, http://www.chemspider.com/Chemical-Structure.2340618.html (accessed 07:19, Apr 26, 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) = -4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 896.15 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-024 (Modified Grain method) Subcooled liquid VP: 1.18E-020 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): 2.627e+005 log Kow used: -4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.518E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.19 (KowWin est) Log Kaw used: -30.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1687 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6297 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6809 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.2048 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8237 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): 1.57E-018 Pa (1.18E-020 mm Hg) Log Koa (Koawin est ): 26.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+012 Octanol/air (Koa) model: 3.87E+013 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 = 347.4266 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.166 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2956 Log Koc: 3.471 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 = 0.500 (BCF = 3.162) log Kow used: -4.19 (estimated) Volatilization from Water: Henry LC: 1E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.279E+029 hours (5.327E+027 days) Half-Life from Model Lake : 1.395E+030 hours (5.812E+028 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.16e-011 0.739 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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