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N-(2-Ethyl-2H-tetrazol-5-yl)-2-naphthamide
CCn1nc(nn1)NC(=O)c2ccc3ccccc3c2
InChI=1S/C14H13N5O/c1-2-19-17-14(16-18-19)15-13(20)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3,(H,15,17,20)
IKOVKHZVPTXGLW-UHFFFAOYSA-N
CSID:828378, http://www.chemspider.com/Chemical-Structure.828378.html (accessed 22:41, May 19, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.60 (Adapted Stein & Brown method) Melting Pt (deg C): 203.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-009 (Modified Grain method) Subcooled liquid VP: 8.96E-008 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): 452.1 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 782.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.179E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -10.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8304 Biowin2 (Non-Linear Model) : 0.8704 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5543 (weeks-months) Biowin4 (Primary Survey Model) : 3.6675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1509 Biowin6 (MITI Non-Linear Model): 0.0468 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4534 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): 1.19E-005 Pa (8.96E-008 mm Hg) Log Koa (Koawin est ): 12.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.251 Octanol/air (Koa) model: 1.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.4284 E-12 cm3/molecule-sec Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.990 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6841 Log Koc: 3.835 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 = 0.762 (BCF = 5.785) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 3.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.499E+009 hours (1.041E+008 days) Half-Life from Model Lake : 2.726E+010 hours (1.136E+009 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 5.42e-005 12 1000 Water 24.9 900 1000 Soil 75 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.37e+003 hr
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