Try beta.chemspider
2-{[4-Cyclohexyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methylbenzyl)acetamide
Cc1ccc(cc1)CNC(=O)CSc2nnc(n2C3CCCCC3)c4ccccc4F
InChI=1S/C24H27FN4OS/c1-17-11-13-18(14-12-17)15-26-22(30)16-31-24-28-27-23(20-9-5-6-10-21(20)25)29(24)19-7-3-2-4-8-19/h5-6,9-14,19H,2-4,7-8,15-16H2,1H3,(H,26,30)
GZNBWFABVPEWAA-UHFFFAOYSA-N
CSID:4042545, http://www.chemspider.com/Chemical-Structure.4042545.html (accessed 11:48, Aug 2, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.48 (Adapted Stein & Brown method) Melting Pt (deg C): 267.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-014 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 0.01647 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.825E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -12.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0064 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6940 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2366 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4090 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): 3.23E-009 Pa (2.42E-011 mm Hg) Log Koa (Koawin est ): 18.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 930 Octanol/air (Koa) model: 1.01E+006 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 = 32.9760 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.892 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 : 5.302E+007 Log Koc: 7.724 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 = 3.834 (BCF = 6824) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 4.6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.665E+011 hours (1.111E+010 days) Half-Life from Model Lake : 2.908E+012 hours (1.212E+011 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.000336 7.79 1000 Water 1.34 4.32e+003 1000 Soil 62.4 8.64e+003 1000 Sediment 36.3 3.89e+004 0 Persistence Time: 1.26e+004 hr
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