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N-({1-[4-(2,4-Dimethylphenoxy)butyl]-1H-benzimidazol-2-yl}methyl)-N-methyl-2-furamide
Cc1ccc(c(c1)C)OCCCCn2c3ccccc3nc2CN(C)C(=O)c4ccco4
InChI=1S/C26H29N3O3/c1-19-12-13-23(20(2)17-19)31-15-7-6-14-29-22-10-5-4-9-21(22)27-25(29)18-28(3)26(30)24-11-8-16-32-24/h4-5,8-13,16-17H,6-7,14-15,18H2,1-3H3
OVEVXSQBDBPYES-UHFFFAOYSA-N
CSID:20318625, http://www.chemspider.com/Chemical-Structure.20318625.html (accessed 02:29, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.61 (Adapted Stein & Brown method) Melting Pt (deg C): 266.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.93E-014 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 0.07689 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.118E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -12.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.361 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) : 0.0577 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2346 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): 4.08E-009 Pa (3.06E-011 mm Hg) Log Koa (Koawin est ): 17.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 735 Octanol/air (Koa) model: 5.64E+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 = 191.9382 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 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 : 6.632E+005 Log Koc: 5.822 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 = 3.270 (BCF = 1864) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 1.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.898E+010 hours (3.291E+009 days) Half-Life from Model Lake : 8.616E+011 hours (3.59E+010 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0027 1.34 1000 Water 5.74 1.44e+003 1000 Soil 69.5 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.51e+003 hr
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