Try beta.chemspider
1-(2,4-Dimethylphenyl)-4-{1-[3-(2-methylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone
Cc1ccc(c(c1)C)N2CC(CC2=O)c3nc4ccccc4n3CCCOc5ccccc5C
InChI=1S/C29H31N3O2/c1-20-13-14-25(22(3)17-20)32-19-23(18-28(32)33)29-30-24-10-5-6-11-26(24)31(29)15-8-16-34-27-12-7-4-9-21(27)2/h4-7,9-14,17,23H,8,15-16,18-19H2,1-3H3
XAFBCSWJJHYNTB-UHFFFAOYSA-N
CSID:3940868, http://www.chemspider.com/Chemical-Structure.3940868.html (accessed 14:04, Jun 16, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.28 (Adapted Stein & Brown method) Melting Pt (deg C): 290.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-015 (Modified Grain method) Subcooled liquid VP: 1.33E-012 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): 0.003305 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.709E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -11.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0923 Biowin2 (Non-Linear Model) : 0.9785 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7851 (months ) Biowin4 (Primary Survey Model) : 3.2017 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0773 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9622 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): 1.77E-010 Pa (1.33E-012 mm Hg) Log Koa (Koawin est ): 18.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+004 Octanol/air (Koa) model: 2.63E+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 = 152.5357 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.841 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 : 1.203E+006 Log Koc: 6.080 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 = 4.377 (BCF = 2.385e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 8.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.403E+010 hours (5.844E+008 days) Half-Life from Model Lake : 1.53E+011 hours (6.376E+009 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.0156 1.68 1000 Water 1.81 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 64.7 1.3e+004 0 Persistence Time: 4.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight