Try beta.chemspider
5-[(4-Bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-2-methyl-1H-benzimidazole-6-carboxamide
Brc1ccc(c(Cl)c1)Nc3c(cc2c(nc(n2)C)c3F)C(=O)NOCCO
InChI=1S/C17H15BrClFN4O3/c1-8-21-13-7-10(17(26)24-27-5-4-25)15(14(20)16(13)22-8)23-12-3-2-9(18)6-11(12)19/h2-3,6-7,23,25H,4-5H2,1H3,(H,21,22)(H,24,26)
QKVXJFIPLVCERB-UHFFFAOYSA-N
CSID:9560482, http://www.chemspider.com/Chemical-Structure.9560482.html (accessed 18:34, May 16, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.37 (Adapted Stein & Brown method) Melting Pt (deg C): 298.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-019 (Modified Grain method) Subcooled liquid VP: 3E-016 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): 0.4195 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 225.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.804E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -19.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5934 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3884 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8346 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2825 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4128 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): 4E-014 Pa (3E-016 mm Hg) Log Koa (Koawin est ): 23.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E+007 Octanol/air (Koa) model: 2.17E+011 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 = 222.2679 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 : 1051 Log Koc: 3.022 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 = 1.807 (BCF = 64.18) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 3.48E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.599E+018 hours (1.5E+017 days) Half-Life from Model Lake : 3.927E+019 hours (1.636E+018 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 3.86e-006 1.15 1000 Water 3.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.21 3.89e+004 0 Persistence Time: 8.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight