Try beta.chemspider
1-(2-Methoxyphenyl)-4-[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]-2-pyrrolidinone
Cc1ccc(cc1)Cn2c3ccccc3nc2C4CC(=O)N(C4)c5ccccc5OC
InChI=1S/C26H25N3O2/c1-18-11-13-19(14-12-18)16-29-22-8-4-3-7-21(22)27-26(29)20-15-25(30)28(17-20)23-9-5-6-10-24(23)31-2/h3-14,20H,15-17H2,1-2H3
JRIZSAMQKBLQGM-UHFFFAOYSA-N
CSID:3054368, http://www.chemspider.com/Chemical-Structure.3054368.html (accessed 20:26, Apr 26, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.47 (Adapted Stein & Brown method) Melting Pt (deg C): 274.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-014 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 0.1229 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.767E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -11.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0030 Biowin2 (Non-Linear Model) : 0.9630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0278 (months ) Biowin4 (Primary Survey Model) : 3.3995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0757 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4790 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): 1.47E-009 Pa (1.1E-011 mm Hg) Log Koa (Koawin est ): 16.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+003 Octanol/air (Koa) model: 1.51E+004 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 = 114.2810 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.123 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 : 2.242E+005 Log Koc: 5.351 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 = 3.200 (BCF = 1584) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 4.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.599E+010 hours (1.083E+009 days) Half-Life from Model Lake : 2.835E+011 hours (1.181E+010 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.0163 2.25 1000 Water 6.84 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 23.8 1.3e+004 0 Persistence Time: 2.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight