Try beta.chemspider
N-(3,4-Difluorophenyl)-2-[2-oxo-1-(2-phenylethyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-3-yl]acetamide
c1ccc(cc1)CCN2c3nc4ccccc4n3C(C2=O)CC(=O)Nc5ccc(c(c5)F)F
InChI=1S/C25H20F2N4O2/c26-18-11-10-17(14-19(18)27)28-23(32)15-22-24(33)30(13-12-16-6-2-1-3-7-16)25-29-20-8-4-5-9-21(20)31(22)25/h1-11,14,22H,12-13,15H2,(H,28,32)
IATANMOJGUGQJQ-UHFFFAOYSA-N
CSID:21302289, http://www.chemspider.com/Chemical-Structure.21302289.html (accessed 00:43, Apr 24, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.58 (Adapted Stein & Brown method) Melting Pt (deg C): 304.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-016 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 0.04703 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.036038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.924E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -13.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4819 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2374 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5777 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1739 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2570 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): 2.75E-011 Pa (2.06E-013 mm Hg) Log Koa (Koawin est ): 18.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+005 Octanol/air (Koa) model: 7.64E+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 = 222.3174 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 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 : 4.431E+005 Log Koc: 5.646 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 = 3.378 (BCF = 2389) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.88E+011 hours (3.283E+010 days) Half-Life from Model Lake : 8.596E+012 hours (3.582E+011 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00572 1.15 1000 Water 3.09 4.32e+003 1000 Soil 68.3 8.64e+003 1000 Sediment 28.6 3.89e+004 0 Persistence Time: 7.33e+003 hr
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