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N-[2-(2,5-Dimethylphenyl)-1H-benzimidazol-6-yl]-1-adamantanecarboxamide
Cc1ccc(c(c1)c2[nH]c3cc(ccc3n2)NC(=O)C45CC6CC(C4)CC(C6)C5)C
InChI=1S/C26H29N3O/c1-15-3-4-16(2)21(7-15)24-28-22-6-5-20(11-23(22)29-24)27-25(30)26-12-17-8-18(13-26)10-19(9-17)14-26/h3-7,11,17-19H,8-10,12-14H2,1-2H3,(H,27,30)(H,28,29)
DDBCYIZPSBQCTL-UHFFFAOYSA-N
CSID:3371249, http://www.chemspider.com/Chemical-Structure.3371249.html (accessed 06:06, Jul 9, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.46 (Adapted Stein & Brown method) Melting Pt (deg C): 295.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-016 (Modified Grain method) Subcooled liquid VP: 7.1E-013 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): 0.01371 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022424 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.680E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -11.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6929 Biowin2 (Non-Linear Model) : 0.3676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9002 (months ) Biowin4 (Primary Survey Model) : 3.1862 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0057 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9839 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): 9.47E-011 Pa (7.1E-013 mm Hg) Log Koa (Koawin est ): 18.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17E+004 Octanol/air (Koa) model: 2.59E+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 = 112.8214 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 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 : 3.481E+006 Log Koc: 6.542 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 = 4.125 (BCF = 1.335e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 4.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.715E+010 hours (1.131E+009 days) Half-Life from Model Lake : 2.962E+011 hours (1.234E+010 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.0212 2.28 1000 Water 2.25 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 61.5 1.3e+004 0 Persistence Time: 4.3e+003 hr
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