4-{[(4-Hexylbenzoyl)(tetrahydro-2-furanylmethyl)amino]methyl}phenyl methanesulfonate
CCCCCCc1ccc(cc1)C(=O)N(Cc2ccc(cc2)OS(=O)(=O)C)CC3CCCO3
InChI=1S/C26H35NO5S/c1-3-4-5-6-8-21-10-14-23(15-11-21)26(28)27(20-25-9-7-18-31-25)19-22-12-16-24(17-13-22)32-33(2,29)30/h10-17,25H,3-9,18-20H2,1-2H3
WYAUONPOFIXBFQ-UHFFFAOYSA-N
CSID:3830465, http://www.chemspider.com/Chemical-Structure.3830465.html (accessed 16:26, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.91 (Adapted Stein & Brown method) Melting Pt (deg C): 260.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-013 (Modified Grain method) Subcooled liquid VP: 6.57E-011 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): 0.0304 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0062732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.608E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -13.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5480 Biowin2 (Non-Linear Model) : 0.1157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3131 (weeks-months) Biowin4 (Primary Survey Model) : 3.5606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2949 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5491 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): 8.76E-009 Pa (6.57E-011 mm Hg) Log Koa (Koawin est ): 18.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 342 Octanol/air (Koa) model: 7.6E+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 = 80.4161 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.596 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 : 2.699E+005 Log Koc: 5.431 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 = 3.394 (BCF = 2477) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 1.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.722E+011 hours (3.218E+010 days) Half-Life from Model Lake : 8.424E+012 hours (3.51E+011 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.000213 3.19 1000 Water 6.44 900 1000 Soil 64.7 1.8e+003 1000 Sediment 28.9 8.1e+003 0 Persistence Time: 2.54e+003 hr
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