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1-Allyl-N-(3-ethoxy-4-methoxybenzyl)-1H-tetrazol-5-amine
CCOc1cc(ccc1OC)CNc2nnnn2CC=C
InChI=1S/C14H19N5O2/c1-4-8-19-14(16-17-18-19)15-10-11-6-7-12(20-3)13(9-11)21-5-2/h4,6-7,9H,1,5,8,10H2,2-3H3,(H,15,16,18)
MUHADKMBTUUWFI-UHFFFAOYSA-N
CSID:3913971, http://www.chemspider.com/Chemical-Structure.3913971.html (accessed 22:03, Apr 30, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.81 (Adapted Stein & Brown method) Melting Pt (deg C): 167.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-007 (Modified Grain method) Subcooled liquid VP: 6.72E-006 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): 678.4 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1670.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -9.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6399 Biowin2 (Non-Linear Model) : 0.8160 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3086 (weeks-months) Biowin4 (Primary Survey Model) : 3.4762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1713 Biowin6 (MITI Non-Linear Model): 0.0396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2929 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): 0.000896 Pa (6.72E-006 mm Hg) Log Koa (Koawin est ): 11.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00335 Octanol/air (Koa) model: 0.0428 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.108 Mackay model : 0.211 Octanol/air (Koa) model: 0.774 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.3320 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.405 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7969 Log Koc: 3.901 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 = 0.490 (BCF = 3.088) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 4.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2E+008 hours (8.333E+006 days) Half-Life from Model Lake : 2.182E+009 hours (9.09E+007 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 6.48e-005 2.5 1000 Water 31.9 900 1000 Soil 68 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
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