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N-(1-{1-[2-(Diisopropylamino)-2-oxoethyl]-1H-benzimidazol-2-yl}ethyl)-2-furamide
CC(C)N(C(C)C)C(=O)Cn1c2ccccc2nc1C(C)NC(=O)c3ccco3
InChI=1S/C22H28N4O3/c1-14(2)26(15(3)4)20(27)13-25-18-10-7-6-9-17(18)24-21(25)16(5)23-22(28)19-11-8-12-29-19/h6-12,14-16H,13H2,1-5H3,(H,23,28)
BYZCPYZNFLHJBL-UHFFFAOYSA-N
CSID:21278986, http://www.chemspider.com/Chemical-Structure.21278986.html (accessed 15:37, May 21, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.87 (Adapted Stein & Brown method) Melting Pt (deg C): 267.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86E-014 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 4.347 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.033E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -12.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9791 Biowin2 (Non-Linear Model) : 0.9405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2146 (months ) Biowin4 (Primary Survey Model) : 3.6866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2163 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6382 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): 3.56E-009 Pa (2.67E-011 mm Hg) Log Koa (Koawin est ): 16.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 843 Octanol/air (Koa) model: 5.06E+003 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 = 168.2271 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 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 : 4.048E+004 Log Koc: 4.607 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 = 1.887 (BCF = 77.15) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 2.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.286E+011 hours (1.786E+010 days) Half-Life from Model Lake : 4.676E+012 hours (1.948E+011 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.000804 1.53 1000 Water 9.58 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.58 1.3e+004 0 Persistence Time: 2.76e+003 hr
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