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- Double-bond stereo
1-{(E)-2-[1-(4-Biphenylyl)-1H-tetrazol-5-yl]vinyl}piperidine
c1ccc(cc1)c2ccc(cc2)n3c(nnn3)/C=C/N4CCCCC4
InChI=1S/C20H21N5/c1-3-7-17(8-4-1)18-9-11-19(12-10-18)25-20(21-22-23-25)13-16-24-14-5-2-6-15-24/h1,3-4,7-13,16H,2,5-6,14-15H2/b16-13+
HYGFOSZZEFNUBS-DTQAZKPQSA-N
CSID:4521873, http://www.chemspider.com/Chemical-Structure.4521873.html (accessed 06:45, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.83 (Adapted Stein & Brown method) Melting Pt (deg C): 207.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-010 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 115.4 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 187.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.158E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -11.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5126 Biowin2 (Non-Linear Model) : 0.1070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2340 (months ) Biowin4 (Primary Survey Model) : 3.0865 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1737 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6266 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): 6.61E-006 Pa (4.96E-008 mm Hg) Log Koa (Koawin est ): 14.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.454 Octanol/air (Koa) model: 140 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.942 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3485 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 135.9085 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.977 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.944 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.975E+006 Log Koc: 6.844 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 = 1.869 (BCF = 73.99) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 9.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+010 hours (4.745E+008 days) Half-Life from Model Lake : 1.242E+011 hours (5.176E+009 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 1.17e-005 1.82 1000 Water 9.54 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.549 1.3e+004 0 Persistence Time: 2.79e+003 hr
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