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1-Butyl-4-{1-[3-(4-methoxyphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone
CCCCN1CC(CC1=O)c2nc3ccccc3n2CCCOc4ccc(cc4)OC
InChI=1S/C25H31N3O3/c1-3-4-14-27-18-19(17-24(27)29)25-26-22-8-5-6-9-23(22)28(25)15-7-16-31-21-12-10-20(30-2)11-13-21/h5-6,8-13,19H,3-4,7,14-18H2,1-2H3
ZOCXDKAHHVVZTQ-UHFFFAOYSA-N
CSID:11089485, http://www.chemspider.com/Chemical-Structure.11089485.html (accessed 22:01, Jun 15, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.39 (Adapted Stein & Brown method) Melting Pt (deg C): 267.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-014 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 0.1003 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.119E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -12.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1839 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3207 (weeks-months) Biowin4 (Primary Survey Model) : 3.7998 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3679 Biowin6 (MITI Non-Linear Model): 0.1418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7815 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): 3.45E-009 Pa (2.59E-011 mm Hg) Log Koa (Koawin est ): 17.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 869 Octanol/air (Koa) model: 1.89E+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 = 148.9782 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.862 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 : 2.451E+005 Log Koc: 5.389 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 = 3.223 (BCF = 1671) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 3.9E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.082E+011 hours (1.284E+010 days) Half-Life from Model Lake : 3.362E+012 hours (1.401E+011 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.00142 1.72 1000 Water 7.77 900 1000 Soil 70.7 1.8e+003 1000 Sediment 21.6 8.1e+003 0 Persistence Time: 2.28e+003 hr
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