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N-(1-{1-[4-(3,5-Dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}ethyl)-2-furamide
Cc1cc(cc(c1)OCCCCn2c3ccccc3nc2C(C)NC(=O)c4ccco4)C
InChI=1S/C26H29N3O3/c1-18-15-19(2)17-21(16-18)31-13-7-6-12-29-23-10-5-4-9-22(23)28-25(29)20(3)27-26(30)24-11-8-14-32-24/h4-5,8-11,14-17,20H,6-7,12-13H2,1-3H3,(H,27,30)
NXSLIWNMJNSIRQ-UHFFFAOYSA-N
CSID:20318610, http://www.chemspider.com/Chemical-Structure.20318610.html (accessed 01:45, Jul 8, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.13 (Adapted Stein & Brown method) Melting Pt (deg C): 281.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-015 (Modified Grain method) Subcooled liquid VP: 4.01E-012 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): 0.01328 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.476E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -12.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9935 Biowin2 (Non-Linear Model) : 0.9514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9835 (months ) Biowin4 (Primary Survey Model) : 3.3706 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1036 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1941 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): 5.35E-010 Pa (4.01E-012 mm Hg) Log Koa (Koawin est ): 18.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.61E+003 Octanol/air (Koa) model: 7.24E+005 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 = 296.3668 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.985 Min 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 : 8.648E+005 Log Koc: 5.937 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 = 3.958 (BCF = 9082) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 9.31E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.306E+011 hours (5.443E+009 days) Half-Life from Model Lake : 1.425E+012 hours (5.938E+010 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00524 0.866 1000 Water 2.57 1.44e+003 1000 Soil 43.1 2.88e+003 1000 Sediment 54.3 1.3e+004 0 Persistence Time: 4.46e+003 hr
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