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N-(2,4-Dimethoxybenzyl)-1-propyl-1H-tetrazol-5-amine
CCCn1c(nnn1)NCc2ccc(cc2OC)OC
InChI=1S/C13H19N5O2/c1-4-7-18-13(15-16-17-18)14-9-10-5-6-11(19-2)8-12(10)20-3/h5-6,8H,4,7,9H2,1-3H3,(H,14,15,17)
VQPCZMULPAYNOR-UHFFFAOYSA-N
CSID:3913120, http://www.chemspider.com/Chemical-Structure.3913120.html (accessed 21:35, Jun 5, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.07 (Adapted Stein & Brown method) Melting Pt (deg C): 162.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-007 (Modified Grain method) Subcooled liquid VP: 1.22E-005 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): 578.2 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5330.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.973E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -9.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.396 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6456 Biowin2 (Non-Linear Model) : 0.8403 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3351 (weeks-months) Biowin4 (Primary Survey Model) : 3.4935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1889 Biowin6 (MITI Non-Linear Model): 0.0517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4339 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): 0.00163 Pa (1.22E-005 mm Hg) Log Koa (Koawin est ): 11.396 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00184 Octanol/air (Koa) model: 0.0611 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0625 Mackay model : 0.129 Octanol/air (Koa) model: 0.83 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.8103 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4321 Log Koc: 3.636 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 = 0.615 (BCF = 4.117) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 5.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.935E+008 hours (8.061E+006 days) Half-Life from Model Lake : 2.11E+009 hours (8.793E+007 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 5.82e-005 1.21 1000 Water 28.7 900 1000 Soil 71.2 1.8e+003 1000 Sediment 0.0835 8.1e+003 0 Persistence Time: 1.28e+003 hr
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