Try beta.chemspider
2-{[4-Benzyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[4-(difluoromethoxy)phenyl]ethanone
c1ccc(cc1)Cn2c(nnc2SCC(=O)c3ccc(cc3)OC(F)F)COc4ccccc4
InChI=1S/C25H21F2N3O3S/c26-24(27)33-21-13-11-19(12-14-21)22(31)17-34-25-29-28-23(16-32-20-9-5-2-6-10-20)30(25)15-18-7-3-1-4-8-18/h1-14,24H,15-17H2
FIYGAARNQWXXCO-UHFFFAOYSA-N
CSID:3343794, http://www.chemspider.com/Chemical-Structure.3343794.html (accessed 20:11, Jul 6, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.85 (Adapted Stein & Brown method) Melting Pt (deg C): 247.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-012 (Modified Grain method) Subcooled liquid VP: 3.53E-010 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): 0.01264 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.867E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -12.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0451 Biowin2 (Non-Linear Model) : 0.9784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0404 (months ) Biowin4 (Primary Survey Model) : 3.2948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1750 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2540 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): 4.71E-008 Pa (3.53E-010 mm Hg) Log Koa (Koawin est ): 18.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 63.7 Octanol/air (Koa) model: 2.64E+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 = 58.2519 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.203 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 : 8.046E+006 Log Koc: 6.906 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 = 2.852 (BCF = 711.8) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 1.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+011 hours (4.696E+009 days) Half-Life from Model Lake : 1.229E+012 hours (5.123E+010 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.000138 4.41 1000 Water 3.29 1.44e+003 1000 Soil 56.2 2.88e+003 1000 Sediment 40.6 1.3e+004 0 Persistence Time: 4.68e+003 hr
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