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2-({2-[(Cyclohexylmethyl)amino]-2-oxoethyl}sulfanyl)-N-(5-fluoro-2-methylphenyl)benzamide
Cc1ccc(cc1NC(=O)c2ccccc2SCC(=O)NCC3CCCCC3)F
InChI=1S/C23H27FN2O2S/c1-16-11-12-18(24)13-20(16)26-23(28)19-9-5-6-10-21(19)29-15-22(27)25-14-17-7-3-2-4-8-17/h5-6,9-13,17H,2-4,7-8,14-15H2,1H3,(H,25,27)(H,26,28)
JOCILKHQMPLDBE-UHFFFAOYSA-N
CSID:1892095, http://www.chemspider.com/Chemical-Structure.1892095.html (accessed 22:02, Apr 28, 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) = 4.72 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): 0.233 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.742E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -11.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2152 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6929 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6054 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0584 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8481 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 ): 16.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+003 Octanol/air (Koa) model: 5.38E+003 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 = 57.0108 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.251 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 : 1.473E+005 Log Koc: 5.168 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 = 2.932 (BCF = 855.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 5.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.038E+010 hours (8.49E+008 days) Half-Life from Model Lake : 2.223E+011 hours (9.262E+009 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.00763 4.5 1000 Water 3.69 4.32e+003 1000 Soil 86.8 8.64e+003 1000 Sediment 9.47 3.89e+004 0 Persistence Time: 7.78e+003 hr
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