N-Cyclohexyl-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
Cn1c2ccc(cc2n(c1=O)C)S(=O)(=O)NC3CCCCC3
InChI=1S/C15H21N3O3S/c1-17-13-9-8-12(10-14(13)18(2)15(17)19)22(20,21)16-11-6-4-3-5-7-11/h8-11,16H,3-7H2,1-2H3
OUJPDVXHSOWXGV-UHFFFAOYSA-N
CSID:932556, http://www.chemspider.com/Chemical-Structure.932556.html (accessed 05:48, Apr 20, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.31 (Adapted Stein & Brown method) Melting Pt (deg C): 198.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-009 (Modified Grain method) Subcooled liquid VP: 1.53E-007 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): 424.7 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17680 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.264E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -9.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5936 Biowin2 (Non-Linear Model) : 0.1703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4845 (weeks-months) Biowin4 (Primary Survey Model) : 3.3811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1195 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1042 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): 2.04E-005 Pa (1.53E-007 mm Hg) Log Koa (Koawin est ): 11.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.147 Octanol/air (Koa) model: 0.0676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 0.844 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.3622 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 623 Log Koc: 2.795 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 = 0.493 (BCF = 3.112) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 3.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.343E+008 hours (1.393E+007 days) Half-Life from Model Lake : 3.646E+009 hours (1.519E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000305 1.21 1000 Water 32 900 1000 Soil 68 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
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