Try beta.chemspider
1-[2-(4-Nitrophenoxy)ethyl]-1H-1,2,4-triazole
c1cc(ccc1[N+](=O)[O-])OCCn2cncn2
InChI=1S/C10H10N4O3/c15-14(16)9-1-3-10(4-2-9)17-6-5-13-8-11-7-12-13/h1-4,7-8H,5-6H2
YOCNYONAYYIPCE-UHFFFAOYSA-N
CSID:732740, http://www.chemspider.com/Chemical-Structure.732740.html (accessed 00:29, Jul 27, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.17 (Adapted Stein & Brown method) Melting Pt (deg C): 148.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-006 (Modified Grain method) Subcooled liquid VP: 6.41E-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): 850.5 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1085.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.290E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -7.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4629 Biowin2 (Non-Linear Model) : 0.3595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4539 (weeks-months) Biowin4 (Primary Survey Model) : 3.4786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1711 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2794 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): 0.00855 Pa (6.41E-005 mm Hg) Log Koa (Koawin est ): 8.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000351 Octanol/air (Koa) model: 0.000178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0125 Mackay model : 0.0273 Octanol/air (Koa) model: 0.014 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0644 E-12 cm3/molecule-sec Half-Life = 0.819 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.825 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5463 Log Koc: 3.737 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 = 0.329 (BCF = 2.131) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 7.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.213E+006 hours (5.052E+004 days) Half-Life from Model Lake : 1.323E+007 hours (5.511E+005 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.00895 19.6 1000 Water 35.9 900 1000 Soil 64 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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