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N-Isopropyl-2-(2-isopropyl-1H-benzimidazol-1-yl)-N-phenylacetamide
CC(C)c1nc2ccccc2n1CC(=O)N(c3ccccc3)C(C)C
InChI=1S/C21H25N3O/c1-15(2)21-22-18-12-8-9-13-19(18)23(21)14-20(25)24(16(3)4)17-10-6-5-7-11-17/h5-13,15-16H,14H2,1-4H3
REKLPVKPTDMWJH-UHFFFAOYSA-N
CSID:726420, http://www.chemspider.com/Chemical-Structure.726420.html (accessed 06:26, May 14, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.97 (Adapted Stein & Brown method) Melting Pt (deg C): 218.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-010 (Modified Grain method) Subcooled liquid VP: 1.29E-008 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): 0.5351 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0607 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.073E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -8.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9808 Biowin2 (Non-Linear Model) : 0.9649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3508 (weeks-months) Biowin4 (Primary Survey Model) : 3.5056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0946 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9120 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): 1.72E-006 Pa (1.29E-008 mm Hg) Log Koa (Koawin est ): 13.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74 Octanol/air (Koa) model: 9.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.0889 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.085E+004 Log Koc: 4.319 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 = 3.043 (BCF = 1104) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 4.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.331E+007 hours (9.713E+005 days) Half-Life from Model Lake : 2.543E+008 hours (1.06E+007 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 0.0208 2.35 1000 Water 9.82 900 1000 Soil 73.6 1.8e+003 1000 Sediment 16.5 8.1e+003 0 Persistence Time: 1.86e+003 hr
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