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4-{1-[2-(4-sec-Butylphenoxy)ethyl]-1H-benzimidazol-2-yl}-1-(2-ethoxyphenyl)-2-pyrrolidinone
CCC(C)c1ccc(cc1)OCCn2c3ccccc3nc2C4CC(=O)N(C4)c5ccccc5OCC
InChI=1S/C31H35N3O3/c1-4-22(3)23-14-16-25(17-15-23)37-19-18-33-27-11-7-6-10-26(27)32-31(33)24-20-30(35)34(21-24)28-12-8-9-13-29(28)36-5-2/h6-17,22,24H,4-5,18-21H2,1-3H3
ZRFOZOGPUBOCEK-UHFFFAOYSA-N
CSID:12255535, http://www.chemspider.com/Chemical-Structure.12255535.html (accessed 03:23, Jul 4, 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) = 6.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.55 (Adapted Stein & Brown method) Melting Pt (deg C): 303.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-016 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 0.0008109 log Kow used: 6.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.453E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.98 (KowWin est) Log Kaw used: -12.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0939 Biowin2 (Non-Linear Model) : 0.9864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7793 (months ) Biowin4 (Primary Survey Model) : 3.3524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0662 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0584 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): 3.12E-011 Pa (2.34E-013 mm Hg) Log Koa (Koawin est ): 19.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+004 Octanol/air (Koa) model: 5.68E+006 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 = 152.3770 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.842 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 : 1.885E+006 Log Koc: 6.275 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 = 4.675 (BCF = 4.729e+004) log Kow used: 6.98 (estimated) Volatilization from Water: Henry LC: 1.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.293E+011 hours (5.388E+009 days) Half-Life from Model Lake : 1.411E+012 hours (5.878E+010 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.0147 1.68 1000 Water 1.54 1.44e+003 1000 Soil 32.4 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.73e+003 hr
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