- Double-bond stereo
5-(4-Bromophenyl)-2-[(2E)-3-phenyl-2-propen-1-yl]-2H-tetrazole
Brc3ccc(c1nn(nn1)C\C=C\c2ccccc2)cc3
InChI=1S/C16H13BrN4/c17-15-10-8-14(9-11-15)16-18-20-21(19-16)12-4-7-13-5-2-1-3-6-13/h1-11H,12H2/b7-4+
OPIGEIFHSPYJSI-QPJJXVBHSA-N
CSID:6894095, http://www.chemspider.com/Chemical-Structure.6894095.html (accessed 02:24, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.98 (Adapted Stein & Brown method) Melting Pt (deg C): 186.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 6.54E-007 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): 2.23 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.678E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -6.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.107 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6029 Biowin2 (Non-Linear Model) : 0.1525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3311 (weeks-months) Biowin4 (Primary Survey Model) : 3.2068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0004 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0743 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): 8.72E-005 Pa (6.54E-007 mm Hg) Log Koa (Koawin est ): 10.107 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 0.00314 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 0.201 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.2660 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.8660 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.130 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.891 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.274E+006 Log Koc: 6.105 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 = 2.453 (BCF = 283.6) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 2.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.602E+004 hours (1918 days) Half-Life from Model Lake : 5.022E+005 hours (2.093E+004 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.0679 2.07 1000 Water 15.5 900 1000 Soil 79.9 1.8e+003 1000 Sediment 4.52 8.1e+003 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight