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4-{1-[3-(Dimethylamino)propyl]-1H-benzimidazol-2-yl}-1-(3,5-dimethylphenyl)-2-pyrrolidinone
Cc1cc(cc(c1)N2CC(CC2=O)c3nc4ccccc4n3CCCN(C)C)C
InChI=1S/C24H30N4O/c1-17-12-18(2)14-20(13-17)28-16-19(15-23(28)29)24-25-21-8-5-6-9-22(21)27(24)11-7-10-26(3)4/h5-6,8-9,12-14,19H,7,10-11,15-16H2,1-4H3
MGYUGYRNIXTIBA-UHFFFAOYSA-N
CSID:12255587, http://www.chemspider.com/Chemical-Structure.12255587.html (accessed 11:34, May 12, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.95 (Adapted Stein & Brown method) Melting Pt (deg C): 256.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-013 (Modified Grain method) Subcooled liquid VP: 1.13E-010 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): 1.314 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.958 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 : 9.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.330E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -12.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7305 Biowin2 (Non-Linear Model) : 0.4165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8026 (months ) Biowin4 (Primary Survey Model) : 2.9961 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0887 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6208 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): 1.51E-008 Pa (1.13E-010 mm Hg) Log Koa (Koawin est ): 16.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 199 Octanol/air (Koa) model: 6.65E+003 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 = 261.5995 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.439 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 : 9.423E+004 Log Koc: 4.974 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 = 2.389 (BCF = 244.8) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 9.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.254E+011 hours (5.223E+009 days) Half-Life from Model Lake : 1.368E+012 hours (5.698E+010 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.000578 0.981 1000 Water 8.58 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.64 1.3e+004 0 Persistence Time: 2.88e+003 hr
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