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- Double-bond stereo
2-(5-Amino-2H-tetrazol-2-yl)-N'-[(E)-(4-ethoxy-3-hydroxyphenyl)methylene]acetohydrazide
CCOc1ccc(cc1O)/C=N/NC(=O)Cn2nc(nn2)N
InChI=1S/C12H15N7O3/c1-2-22-10-4-3-8(5-9(10)20)6-14-15-11(21)7-19-17-12(13)16-18-19/h3-6,20H,2,7H2,1H3,(H2,13,17)(H,15,21)/b14-6+
UOWBMKLNWFNPBJ-MKMNVTDBSA-N
CSID:5273830, http://www.chemspider.com/Chemical-Structure.5273830.html (accessed 18:40, Jul 10, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.17 (Adapted Stein & Brown method) Melting Pt (deg C): 230.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-012 (Modified Grain method) Subcooled liquid VP: 3.15E-010 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): 3207 log Kow used: -0.89 (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: Aromatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.443E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -19.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6162 Biowin2 (Non-Linear Model) : 0.4809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3878 (weeks-months) Biowin4 (Primary Survey Model) : 3.4157 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0198 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5362 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): 4.2E-008 Pa (3.15E-010 mm Hg) Log Koa (Koawin est ): 18.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.4 Octanol/air (Koa) model: 6.24E+005 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 = 88.3690 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.452 Hrs 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 : 1.041E+004 Log Koc: 4.018 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: -0.89 (estimated) Volatilization from Water: Henry LC: 1.24E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.25E+017 hours (3.438E+016 days) Half-Life from Model Lake : 9E+018 hours (3.75E+017 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 7.46e-011 2.9 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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