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N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetamide
Cc1cc(nc(c1C#N)SC(c2ccccc2)C(=O)Nc3cc(ccc3Cl)C(F)(F)F)C
InChI=1S/C23H17ClF3N3OS/c1-13-10-14(2)29-22(17(13)12-28)32-20(15-6-4-3-5-7-15)21(31)30-19-11-16(23(25,26)27)8-9-18(19)24/h3-11,20H,1-2H3,(H,30,31)
ZVUZTKGUQXGNGW-UHFFFAOYSA-N
CSID:294975, http://www.chemspider.com/Chemical-Structure.294975.html (accessed 15:04, May 21, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.04 (Adapted Stein & Brown method) Melting Pt (deg C): 258.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-013 (Modified Grain method) Subcooled liquid VP: 8.3E-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): 0.01235 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.187E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -12.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4181 Biowin2 (Non-Linear Model) : 0.0582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9494 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7107 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3335 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8441 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): 1.11E-008 Pa (8.3E-011 mm Hg) Log Koa (Koawin est ): 18.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 271 Octanol/air (Koa) model: 4.13E+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 = 19.6661 E-12 cm3/molecule-sec Half-Life = 0.544 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.527 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 : 2.185E+006 Log Koc: 6.339 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 = 3.494 (BCF = 3122) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 4.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.115E+011 hours (1.298E+010 days) Half-Life from Model Lake : 3.398E+012 hours (1.416E+011 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 9.66e-005 13.1 1000 Water 2.07 4.32e+003 1000 Soil 72.1 8.64e+003 1000 Sediment 25.8 3.89e+004 0 Persistence Time: 1.09e+004 hr
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