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N-(2,4-Dimethyl-3-pentanyl)-4-[(phenylsulfanyl)methyl]benzamide
CC(C)C(C(C)C)NC(=O)c1ccc(cc1)CSc2ccccc2
InChI=1S/C21H27NOS/c1-15(2)20(16(3)4)22-21(23)18-12-10-17(11-13-18)14-24-19-8-6-5-7-9-19/h5-13,15-16,20H,14H2,1-4H3,(H,22,23)
VGBOLMOKOLNBAM-UHFFFAOYSA-N
CSID:1713679, http://www.chemspider.com/Chemical-Structure.1713679.html (accessed 15:51, May 19, 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) = 6.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.59 (Adapted Stein & Brown method) Melting Pt (deg C): 199.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-009 (Modified Grain method) Subcooled liquid VP: 7.12E-008 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): 0.03276 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.413E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.24 (KowWin est) Log Kaw used: -8.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9232 Biowin2 (Non-Linear Model) : 0.9340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4123 (weeks-months) Biowin4 (Primary Survey Model) : 3.5653 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3093 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1957 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): 9.49E-006 Pa (7.12E-008 mm Hg) Log Koa (Koawin est ): 14.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.2478 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.498E+005 Log Koc: 5.398 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 = 4.104 (BCF = 1.27e+004) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 6.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.728E+007 hours (7.202E+005 days) Half-Life from Model Lake : 1.886E+008 hours (7.856E+006 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.17 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 0.0039 5.43 1000 Water 2.66 900 1000 Soil 44.9 1.8e+003 1000 Sediment 52.5 8.1e+003 0 Persistence Time: 3.56e+003 hr
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