Try beta.chemspider
N-[2-(3,4-Diethoxyphenyl)ethyl]-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetamide
CCOc1ccc(cc1OCC)CCNC(=O)Cn2c(ncc2[N+](=O)[O-])C
InChI=1S/C18H24N4O5/c1-4-26-15-7-6-14(10-16(15)27-5-2)8-9-19-17(23)12-21-13(3)20-11-18(21)22(24)25/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,19,23)
ORLCCCQKSRHNEJ-UHFFFAOYSA-N
CSID:3519637, http://www.chemspider.com/Chemical-Structure.3519637.html (accessed 09:59, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.96 (Adapted Stein & Brown method) Melting Pt (deg C): 253.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-013 (Modified Grain method) Subcooled liquid VP: 1.52E-010 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): 5.953 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.198 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.077E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -14.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8466 Biowin2 (Non-Linear Model) : 0.9706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8776 (months ) Biowin4 (Primary Survey Model) : 3.4189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1389 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5203 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): 2.03E-008 Pa (1.52E-010 mm Hg) Log Koa (Koawin est ): 17.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 148 Octanol/air (Koa) model: 6.07E+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 = 74.6194 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.720 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4943 Log Koc: 3.694 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 = 1.524 (BCF = 33.42) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 7.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.477E+013 hours (6.155E+011 days) Half-Life from Model Lake : 1.611E+014 hours (6.714E+012 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 4.01e-006 3.44 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight