N-(2-Ethyl-2H-tetrazol-5-yl)-2,2-dimethylpropanamide
CCn1nc(nn1)NC(=O)C(C)(C)C
InChI=1S/C8H15N5O/c1-5-13-11-7(10-12-13)9-6(14)8(2,3)4/h5H2,1-4H3,(H,9,11,14)
ANOPQYSMPMCNHK-UHFFFAOYSA-N
CSID:828331, http://www.chemspider.com/Chemical-Structure.828331.html (accessed 06:07, Dec 9, 2023)
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) = 0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.37 (Adapted Stein & Brown method) Melting Pt (deg C): 146.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-006 (Modified Grain method) Subcooled liquid VP: 7.9E-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): 1.741e+004 log Kow used: 0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5343e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.64E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.812E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.49 (KowWin est) Log Kaw used: -8.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6799 Biowin2 (Non-Linear Model) : 0.7642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4970 (weeks-months) Biowin4 (Primary Survey Model) : 3.6152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3707 Biowin6 (MITI Non-Linear Model): 0.2016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3583 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): 0.0105 Pa (7.9E-005 mm Hg) Log Koa (Koawin est ): 9.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000285 Octanol/air (Koa) model: 0.0004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0102 Mackay model : 0.0223 Octanol/air (Koa) model: 0.031 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3293 E-12 cm3/molecule-sec Half-Life = 3.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 284.9 Log Koc: 2.455 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 = 0.500 (BCF = 3.162) log Kow used: 0.49 (estimated) Volatilization from Water: Henry LC: 4.64E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.772E+007 hours (7.384E+005 days) Half-Life from Model Lake : 1.933E+008 hours (8.055E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000641 77.1 1000 Water 44.4 900 1000 Soil 55.5 1.8e+003 1000 Sediment 0.0879 8.1e+003 0 Persistence Time: 1e+003 hr
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