Try beta.chemspider
1-Butyl-2-({[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-1H-benzimidazole-5-sulfonamide
CCCCn1c2ccc(cc2nc1SCc3nc(no3)c4ccccc4Cl)S(=O)(=O)N
InChI=1S/C20H20ClN5O3S2/c1-2-3-10-26-17-9-8-13(31(22,27)28)11-16(17)23-20(26)30-12-18-24-19(25-29-18)14-6-4-5-7-15(14)21/h4-9,11H,2-3,10,12H2,1H3,(H2,22,27,28)
LKUSBFFQHLSBSP-UHFFFAOYSA-N
CSID:11025801, http://www.chemspider.com/Chemical-Structure.11025801.html (accessed 15:22, Apr 29, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.30 (Adapted Stein & Brown method) Melting Pt (deg C): 301.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-016 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 0.1122 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.390E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -13.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4460 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2346 (months ) Biowin4 (Primary Survey Model) : 3.2618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5532 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5609 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): 4.04E-011 Pa (3.03E-013 mm Hg) Log Koa (Koawin est ): 18.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+004 Octanol/air (Koa) model: 2.99E+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 = 31.4674 E-12 cm3/molecule-sec Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.079 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 : 4.972E+005 Log Koc: 5.697 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 = 2.858 (BCF = 720.6) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 8.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.531E+012 hours (6.38E+010 days) Half-Life from Model Lake : 1.67E+013 hours (6.96E+011 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.0201 8.16 1000 Water 7.81 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 2.94e+003 hr
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