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1-(4-Heptylphenyl)-2-{2-[(3-hydroxypropyl)amino]-1H-benzimidazol-1-yl}ethanone
CCCCCCCc1ccc(cc1)C(=O)Cn2c3ccccc3nc2NCCCO
InChI=1S/C25H33N3O2/c1-2-3-4-5-6-10-20-13-15-21(16-14-20)24(30)19-28-23-12-8-7-11-22(23)27-25(28)26-17-9-18-29/h7-8,11-16,29H,2-6,9-10,17-19H2,1H3,(H,26,27)
QXWQFZOLGZTQFP-UHFFFAOYSA-N
CSID:2370192, http://www.chemspider.com/Chemical-Structure.2370192.html (accessed 03:14, Jun 13, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.46 (Adapted Stein & Brown method) Melting Pt (deg C): 261.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-016 (Modified Grain method) Subcooled liquid VP: 9.88E-014 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): 0.02919 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.648E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -13.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6484 Biowin2 (Non-Linear Model) : 0.1680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5245 (weeks-months) Biowin4 (Primary Survey Model) : 3.4591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0760 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7495 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): 1.32E-011 Pa (9.88E-014 mm Hg) Log Koa (Koawin est ): 19.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+005 Octanol/air (Koa) model: 1.26E+007 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 = 229.4923 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 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 : 3.945E+004 Log Koc: 4.596 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 = 1.295 (BCF = 19.71) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 3.15E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.752E+012 hours (1.563E+011 days) Half-Life from Model Lake : 4.093E+013 hours (1.706E+012 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.011 1.12 1000 Water 4.44 900 1000 Soil 45.7 1.8e+003 1000 Sediment 49.9 8.1e+003 0 Persistence Time: 2.66e+003 hr
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