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N-Cyclopropyl-2-[(4-fluorobenzyl)sulfanyl]benzamide
c1ccc(c(c1)C(=O)NC2CC2)SCc3ccc(cc3)F
InChI=1S/C17H16FNOS/c18-13-7-5-12(6-8-13)11-21-16-4-2-1-3-15(16)17(20)19-14-9-10-14/h1-8,14H,9-11H2,(H,19,20)
GEMDDQCXJPAZSH-UHFFFAOYSA-N
CSID:634067, http://www.chemspider.com/Chemical-Structure.634067.html (accessed 09:42, Jun 1, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.46 (Adapted Stein & Brown method) Melting Pt (deg C): 192.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.56E-009 (Modified Grain method) Subcooled liquid VP: 3.21E-007 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): 1.699 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.298E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -9.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0042 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0720 (months ) Biowin4 (Primary Survey Model) : 3.6318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0215 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7031 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): 4.28E-005 Pa (3.21E-007 mm Hg) Log Koa (Koawin est ): 13.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0701 Octanol/air (Koa) model: 18.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.717 Mackay model : 0.849 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.5174 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.086E+004 Log Koc: 4.036 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 = 2.772 (BCF = 591.8) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.773E+007 hours (4.072E+006 days) Half-Life from Model Lake : 1.066E+009 hours (4.442E+007 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.000208 9.33 1000 Water 7.66 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.74 1.3e+004 0 Persistence Time: 3.1e+003 hr
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