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3,4,5-Triethoxy-N-{[1-(4-ethoxyphenyl)-1H-tetrazol-5-yl]methyl}benzamide
CCOc1ccc(cc1)n2c(nnn2)CNC(=O)c3cc(c(c(c3)OCC)OCC)OCC
InChI=1S/C23H29N5O5/c1-5-30-18-11-9-17(10-12-18)28-21(25-26-27-28)15-24-23(29)16-13-19(31-6-2)22(33-8-4)20(14-16)32-7-3/h9-14H,5-8,15H2,1-4H3,(H,24,29)
ZLYZACLVUWHKFB-UHFFFAOYSA-N
CSID:18413107, http://www.chemspider.com/Chemical-Structure.18413107.html (accessed 10:29, Jul 22, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.33 (Adapted Stein & Brown method) Melting Pt (deg C): 273.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-014 (Modified Grain method) Subcooled liquid VP: 1.26E-011 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): 7.396 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.896E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -18.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2685 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9058 (months ) Biowin4 (Primary Survey Model) : 3.7044 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4574 Biowin6 (MITI Non-Linear Model): 0.1134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1860 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): 1.68E-009 Pa (1.26E-011 mm Hg) Log Koa (Koawin est ): 21.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+003 Octanol/air (Koa) model: 4.46E+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 = 136.1028 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.943 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.766E+006 Log Koc: 6.576 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 = 1.346 (BCF = 22.19) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 6.16E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.029E+017 hours (8.452E+015 days) Half-Life from Model Lake : 2.213E+018 hours (9.221E+016 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 4.58e-009 1.89 1000 Water 13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.153 1.3e+004 0 Persistence Time: 2.49e+003 hr
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