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2-({2-[(Cyclohexylmethyl)amino]-2-oxoethyl}sulfanyl)-N-(4-fluorobenzyl)benzamide
c1ccc(c(c1)C(=O)NCc2ccc(cc2)F)SCC(=O)NCC3CCCCC3
InChI=1S/C23H27FN2O2S/c24-19-12-10-18(11-13-19)15-26-23(28)20-8-4-5-9-21(20)29-16-22(27)25-14-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14-16H2,(H,25,27)(H,26,28)
GAMSMBMKGRLXBQ-UHFFFAOYSA-N
CSID:1891365, http://www.chemspider.com/Chemical-Structure.1891365.html (accessed 08:29, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.51 (Adapted Stein & Brown method) Melting Pt (deg C): 271.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-014 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 0.1488 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.056E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -12.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1605 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7677 (months ) Biowin4 (Primary Survey Model) : 3.6740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0305 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5791 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): 1.99E-009 Pa (1.49E-011 mm Hg) Log Koa (Koawin est ): 17.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+003 Octanol/air (Koa) model: 3.15E+004 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 = 50.1138 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.561 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 : 7.388E+005 Log Koc: 5.869 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 = 3.108 (BCF = 1281) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 1.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.012E+010 hours (2.922E+009 days) Half-Life from Model Lake : 7.65E+011 hours (3.187E+010 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.00698 5.12 1000 Water 6.54 1.44e+003 1000 Soil 75.6 2.88e+003 1000 Sediment 17.9 1.3e+004 0 Persistence Time: 3.31e+003 hr
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