Try beta.chemspider
[1-(Difluoromethyl)-1H-benzimidazol-2-yl]methyl 2-[(difluoromethyl)sulfanyl]nicotinate
c1ccc2c(c1)nc(n2C(F)F)COC(=O)c3cccnc3SC(F)F
InChI=1S/C16H11F4N3O2S/c17-15(18)23-11-6-2-1-5-10(11)22-12(23)8-25-14(24)9-4-3-7-21-13(9)26-16(19)20/h1-7,15-16H,8H2
CGNRSHUWOMZNOS-UHFFFAOYSA-N
CSID:11802005, http://www.chemspider.com/Chemical-Structure.11802005.html (accessed 03:51, May 22, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.24 (Adapted Stein & Brown method) Melting Pt (deg C): 203.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-009 (Modified Grain method) Subcooled liquid VP: 8.64E-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): 5.116 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.110E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -8.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5837 Biowin2 (Non-Linear Model) : 0.4946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2737 (weeks-months) Biowin4 (Primary Survey Model) : 3.5020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1540 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6420 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): 1.15E-005 Pa (8.64E-008 mm Hg) Log Koa (Koawin est ): 11.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.26 Octanol/air (Koa) model: 0.146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 0.921 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.8709 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.541E+004 Log Koc: 4.980 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec Kb Half-Life at pH 8: 63.443 days Kb Half-Life at pH 7: 1.737 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.886 (BCF = 76.84) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 9.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.215E+007 hours (5.062E+005 days) Half-Life from Model Lake : 1.325E+008 hours (5.522E+006 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.00952 2.79 1000 Water 12.4 900 1000 Soil 87 1.8e+003 1000 Sediment 0.644 8.1e+003 0 Persistence Time: 1.73e+003 hr
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