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1-Allyl-4-{1-[3-(2,3-dimethylphenoxy)propyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone
Cc1cccc(c1C)OCCCn2c3ccccc3nc2C4CC(=O)N(C4)CC=C
InChI=1S/C25H29N3O2/c1-4-13-27-17-20(16-24(27)29)25-26-21-10-5-6-11-22(21)28(25)14-8-15-30-23-12-7-9-18(2)19(23)3/h4-7,9-12,20H,1,8,13-17H2,2-3H3
ZSYDQYQYSSVOJK-UHFFFAOYSA-N
CSID:4991552, http://www.chemspider.com/Chemical-Structure.4991552.html (accessed 05:26, Jun 1, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.47 (Adapted Stein & Brown method) Melting Pt (deg C): 261.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-013 (Modified Grain method) Subcooled liquid VP: 5.64E-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): 0.06074 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.276E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -11.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0615 Biowin2 (Non-Linear Model) : 0.9811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9705 (months ) Biowin4 (Primary Survey Model) : 3.3425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2199 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4033 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): 7.52E-009 Pa (5.64E-011 mm Hg) Log Koa (Koawin est ): 17.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 399 Octanol/air (Koa) model: 4.02E+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 = 221.3272 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 5.104E+005 Log Koc: 5.708 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 = 3.520 (BCF = 3314) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 4.51E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.608E+010 hours (1.087E+009 days) Half-Life from Model Lake : 2.845E+011 hours (1.185E+010 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0033 1.1 1000 Water 4.4 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 36.2 1.3e+004 0 Persistence Time: 3.91e+003 hr
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