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2-[Hydroxy(1-methyl-5-nitro-1H-imidazol-2-yl)methyl]-4-methoxy-6-(2-methyl-2-propanyl)phenol
CC(C)(C)C1=CC(=CC(=C1O)C(C2=NC=C(N2C)[N+](=O)[O-])O)OC
InChI=1S/C16H21N3O5/c1-16(2,3)11-7-9(24-5)6-10(13(11)20)14(21)15-17-8-12(18(15)4)19(22)23/h6-8,14,20-21H,1-5H3
MMUGHZVJLWSNJQ-UHFFFAOYSA-N
CSID:8059821, http://www.chemspider.com/Chemical-Structure.8059821.html (accessed 12:52, Apr 26, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.41 (Adapted Stein & Brown method) Melting Pt (deg C): 218.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-013 (Modified Grain method) Subcooled liquid VP: 7.79E-011 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): 340.7 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3273.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.704E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -15.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5054 Biowin2 (Non-Linear Model) : 0.1531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2346 (months ) Biowin4 (Primary Survey Model) : 3.3483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0320 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0282 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): 1.04E-008 Pa (7.79E-011 mm Hg) Log Koa (Koawin est ): 16.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 289 Octanol/air (Koa) model: 2.31E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7012 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.431 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 565.4 Log Koc: 2.752 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 = -0.414 (BCF = 0.3859) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 1.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.538E+013 hours (2.724E+012 days) Half-Life from Model Lake : 7.132E+014 hours (2.972E+013 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 2.14e-006 2.86 1000 Water 27.7 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.71e+003 hr
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