Try beta.chemspider
N-{2-[(4-Acetyl-1-piperazinyl)methyl]-1-methyl-1H-benzimidazol-5-yl}-2-(4-methoxyphenoxy)acetamide
CC(=O)N1CCN(CC1)Cc2nc3cc(ccc3n2C)NC(=O)COc4ccc(cc4)OC
InChI=1S/C24H29N5O4/c1-17(30)29-12-10-28(11-13-29)15-23-26-21-14-18(4-9-22(21)27(23)2)25-24(31)16-33-20-7-5-19(32-3)6-8-20/h4-9,14H,10-13,15-16H2,1-3H3,(H,25,31)
GMORUUVRAIKNIG-UHFFFAOYSA-N
CSID:4077896, http://www.chemspider.com/Chemical-Structure.4077896.html (accessed 14:41, Jul 3, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.13 (Adapted Stein & Brown method) Melting Pt (deg C): 307.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.42E-017 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 149.8 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1315.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.736E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -18.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0114 Biowin2 (Non-Linear Model) : 0.9860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7219 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0591 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3866 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): 1.84E-011 Pa (1.38E-013 mm Hg) Log Koa (Koawin est ): 19.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63E+005 Octanol/air (Koa) model: 1.44E+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 = 258.7391 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.764 Min 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 : 3.938E+004 Log Koc: 4.595 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 = 0.191 (BCF = 1.551) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 6.03E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.063E+017 hours (8.597E+015 days) Half-Life from Model Lake : 2.251E+018 hours (9.378E+016 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 7.11e-007 0.992 1000 Water 44.7 4.32e+003 1000 Soil 55.2 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight