N-{1-[(4,4-Difluorocyclohexyl)methyl]-2-(2-methyl-2-propanyl)-1H-benzimidazol-5-yl}ethanesulfonamide
CCS(=O)(=O)Nc1ccc2c(c1)nc(n2CC3CCC(CC3)(F)F)C(C)(C)C
InChI=1S/C20H29F2N3O2S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14/h6-7,12,14,24H,5,8-11,13H2,1-4H3
ZAGGGZCIFUQHOH-UHFFFAOYSA-N
CSID:9850723, http://www.chemspider.com/Chemical-Structure.9850723.html (accessed 03:53, Dec 1, 2023)
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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.35 (Adapted Stein & Brown method) Melting Pt (deg C): 229.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-011 (Modified Grain method) Subcooled liquid VP: 3.46E-009 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): 0.02249 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.371E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -5.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1828 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8611 (months ) Biowin4 (Primary Survey Model) : 2.9442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1316 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8256 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): 4.61E-007 Pa (3.46E-009 mm Hg) Log Koa (Koawin est ): 11.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5 Octanol/air (Koa) model: 0.0881 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.5807 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.149E+005 Log Koc: 5.618 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 = 3.853 (BCF = 7134) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 5.54E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.149E+004 hours (895.5 days) Half-Life from Model Lake : 2.346E+005 hours (9777 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.0146 1.19 1000 Water 3.31 1.44e+003 1000 Soil 39.3 2.88e+003 1000 Sediment 57.4 1.3e+004 0 Persistence Time: 3.68e+003 hr
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