Try beta.chemspider
2-{[5-(2-Chlorophenyl)-4-(2,5-dimethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[4-(difluoromethoxy)phenyl]ethanone
Cc1ccc(c(c1)n2c(nnc2SCC(=O)c3ccc(cc3)OC(F)F)c4ccccc4Cl)C
InChI=1S/C25H20ClF2N3O2S/c1-15-7-8-16(2)21(13-15)31-23(19-5-3-4-6-20(19)26)29-30-25(31)34-14-22(32)17-9-11-18(12-10-17)33-24(27)28/h3-13,24H,14H2,1-2H3
JDOZWIBDLCXNHM-UHFFFAOYSA-N
CSID:1843330, http://www.chemspider.com/Chemical-Structure.1843330.html (accessed 02:05, Jul 8, 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) = 6.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.61 (Adapted Stein & Brown method) Melting Pt (deg C): 260.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-013 (Modified Grain method) Subcooled liquid VP: 6.7E-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): 0.0008688 log Kow used: 6.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017222 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.363E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.93 (KowWin est) Log Kaw used: -13.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5752 Biowin2 (Non-Linear Model) : 0.0408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6574 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8789 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2493 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7132 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): 8.93E-009 Pa (6.7E-011 mm Hg) Log Koa (Koawin est ): 20.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 336 Octanol/air (Koa) model: 1.46E+008 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 = 37.3726 E-12 cm3/molecule-sec Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.434 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 : 2.601E+007 Log Koc: 7.415 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 = 3.794 (BCF = 6228) log Kow used: 6.93 (estimated) Volatilization from Water: Henry LC: 3.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.74E+012 hours (1.558E+011 days) Half-Life from Model Lake : 4.08E+013 hours (1.7E+012 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 7.7e-006 6.87 1000 Water 0.671 4.32e+003 1000 Soil 53.7 8.64e+003 1000 Sediment 45.6 3.89e+004 0 Persistence Time: 1.47e+004 hr
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