Try beta.chemspider
N-(2-Chloro-6-fluorobenzyl)-2-[(5-cyclopropyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CCn1c(nnc1SCC(=O)N(C)Cc2c(cccc2Cl)F)C3CC3
InChI=1S/C17H20ClFN4OS/c1-3-23-16(11-7-8-11)20-21-17(23)25-10-15(24)22(2)9-12-13(18)5-4-6-14(12)19/h4-6,11H,3,7-10H2,1-2H3
ZFSFPWNDYQONBA-UHFFFAOYSA-N
CSID:11133017, http://www.chemspider.com/Chemical-Structure.11133017.html (accessed 23:46, Jun 15, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.63 (Adapted Stein & Brown method) Melting Pt (deg C): 204.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.85E-010 (Modified Grain method) Subcooled liquid VP: 7.1E-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): 1.505 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.963E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -11.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1623 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6104 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2803 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1785 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8562 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): 9.47E-006 Pa (7.1E-008 mm Hg) Log Koa (Koawin est ): 15.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.317 Octanol/air (Koa) model: 1.09E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.2606 E-12 cm3/molecule-sec Half-Life = 0.378 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.542 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 : 8.877E+005 Log Koc: 5.948 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 = 2.378 (BCF = 239) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 5.53E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+010 hours (8.632E+008 days) Half-Life from Model Lake : 2.26E+011 hours (9.417E+009 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 1.66e-006 9.08 1000 Water 4.05 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 1.74 3.89e+004 0 Persistence Time: 8.11e+003 hr
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