5,5'-[2-(3,4-Dimethoxyphenyl)-1,1-ethenediyl]bis[1-(4-methylphenyl)-1H-tetrazole]
Cc1ccc(cc1)n2c(nnn2)C(=Cc3ccc(c(c3)OC)OC)c4nnnn4c5ccc(cc5)C
InChI=1S/C26H24N8O2/c1-17-5-10-20(11-6-17)33-25(27-29-31-33)22(15-19-9-14-23(35-3)24(16-19)36-4)26-28-30-32-34(26)21-12-7-18(2)8-13-21/h5-16H,1-4H3
QKEHWMWSDUEBAD-UHFFFAOYSA-N
CSID:3453658, http://www.chemspider.com/Chemical-Structure.3453658.html (accessed 13:42, Mar 28, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.33 (Adapted Stein & Brown method) Melting Pt (deg C): 280.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-015 (Modified Grain method) Subcooled liquid VP: 4.75E-012 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): 5.697 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.913E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -18.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8919 Biowin2 (Non-Linear Model) : 0.8625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8713 (months ) Biowin4 (Primary Survey Model) : 3.1716 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1467 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8338 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): 6.33E-010 Pa (4.75E-012 mm Hg) Log Koa (Koawin est ): 21.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.74E+003 Octanol/air (Koa) model: 5.94E+008 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 = 114.8120 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.118 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 302.399994 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.457 Min 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 : 4.763E+008 Log Koc: 8.678 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 = 1.305 (BCF = 20.19) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 4.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.193E+017 hours (1.33E+016 days) Half-Life from Model Lake : 3.483E+018 hours (1.451E+017 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 8.41e-009 0.0874 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 2.45e+003 hr
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