1-[2-(Ethylsulfonyl)ethyl]-2-methyl-4-nitro-1H-imidazol-5-ol
CCS(=O)(=O)CCn1c(nc(c1O)[N+](=O)[O-])C
InChI=1S/C8H13N3O5S/c1-3-17(15,16)5-4-10-6(2)9-7(8(10)12)11(13)14/h12H,3-5H2,1-2H3
ZJWKRPPNTALLIT-UHFFFAOYSA-N
CSID:112078, http://www.chemspider.com/Chemical-Structure.112078.html (accessed 06:08, Apr 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) = 0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.09 (Adapted Stein & Brown method) Melting Pt (deg C): 191.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 6.32E-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): 4641 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9764e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.509E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -12.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4876 Biowin2 (Non-Linear Model) : 0.1477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4293 (weeks-months) Biowin4 (Primary Survey Model) : 3.3307 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0043 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3294 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): 8.43E-006 Pa (6.32E-008 mm Hg) Log Koa (Koawin est ): 12.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.356 Octanol/air (Koa) model: 2.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.928 Mackay model : 0.966 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.8381 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.384 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147.9 Log Koc: 2.170 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: 0.28 (estimated) Volatilization from Water: Henry LC: 5.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.753E+011 hours (7.303E+009 days) Half-Life from Model Lake : 1.912E+012 hours (7.967E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.42e-006 4.77 1000 Water 45.2 900 1000 Soil 54.7 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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