1-[2-(Diphenylmethoxy)ethyl]-2-methyl-5-nitro-1H-imidazole
Cc1ncc(n1CCOC(c2ccccc2)c3ccccc3)[N+](=O)[O-]
InChI=1S/C19H19N3O3/c1-15-20-14-18(22(23)24)21(15)12-13-25-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3
SBNQDANULLAFPB-UHFFFAOYSA-N
CSID:418612, http://www.chemspider.com/Chemical-Structure.418612.html (accessed 20:28, Mar 28, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.82 (Adapted Stein & Brown method) Melting Pt (deg C): 212.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-010 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 1.069 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.53E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.254E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -8.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2454 Biowin2 (Non-Linear Model) : 0.0281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2445 (months ) Biowin4 (Primary Survey Model) : 3.1841 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2568 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5353 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): 3.92E-006 Pa (2.94E-008 mm Hg) Log Koa (Koawin est ): 12.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.765 Octanol/air (Koa) model: 1.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3547 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.7E+004 Log Koc: 4.231 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 = 2.410 (BCF = 256.9) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 3.53E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.046E+007 hours (1.269E+006 days) Half-Life from Model Lake : 3.323E+008 hours (1.385E+007 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.0067 7.26 1000 Water 8.61 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 2.85 1.3e+004 0 Persistence Time: 2.86e+003 hr
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