- Double-bond stereo
1-(4-Bromophenyl)-5-{(2Z)-2-[(4-nitrophenyl)hydrazono]ethyl}-1H-tetrazole
c1cc(ccc1N/N=C\Cc2nnnn2c3ccc(cc3)Br)[N+](=O)[O-]
InChI=1S/C15H12BrN7O2/c16-11-1-5-13(6-2-11)22-15(19-20-21-22)9-10-17-18-12-3-7-14(8-4-12)23(24)25/h1-8,10,18H,9H2/b17-10-
NYJPIJWPYFYSQR-YVLHZVERSA-N
CSID:4653384, http://www.chemspider.com/Chemical-Structure.4653384.html (accessed 07:15, Apr 20, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.93 (Adapted Stein & Brown method) Melting Pt (deg C): 220.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-008 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): 7.445 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.907E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -13.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1954 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9299 (months ) Biowin4 (Primary Survey Model) : 2.9370 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5459 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4291 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 16.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 6.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0858 E-12 cm3/molecule-sec Half-Life = 1.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.726 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.623E+005 Log Koc: 5.665 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 = 1.293 (BCF = 19.64) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 3.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.317E+012 hours (1.382E+011 days) Half-Life from Model Lake : 3.618E+013 hours (1.508E+012 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 2.52e-007 25.5 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
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