Try beta.chemspider
5,6-Dimethyl-3-oxo-2-[2-(trifluoromethyl)benzyl]-2,3-dihydro-4-pyridazinecarbonitrile
FC(F)(F)c1c(cccc1)CN2/N=C(\C(=C(\C#N)C2=O)C)C
InChI=1S/C15H12F3N3O/c1-9-10(2)20-21(14(22)12(9)7-19)8-11-5-3-4-6-13(11)15(16,17)18/h3-6H,8H2,1-2H3
YTQVUGFQMKGWTH-UHFFFAOYSA-N
CSID:7185989, http://www.chemspider.com/Chemical-Structure.7185989.html (accessed 13:24, Jun 3, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.46 (Adapted Stein & Brown method) Melting Pt (deg C): 179.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-008 (Modified Grain method) Subcooled liquid VP: 1.67E-006 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): 1.47 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.667 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.147E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -8.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3878 Biowin2 (Non-Linear Model) : 0.0847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9248 (months ) Biowin4 (Primary Survey Model) : 3.0648 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1002 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2879 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): 0.000223 Pa (1.67E-006 mm Hg) Log Koa (Koawin est ): 12.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0135 Octanol/air (Koa) model: 1.74 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.327 Mackay model : 0.519 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2665 E-12 cm3/molecule-sec Half-Life = 0.949 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.392 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.612E+004 Log Koc: 4.417 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 = 2.559 (BCF = 361.9) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 5.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.748E+007 hours (7.285E+005 days) Half-Life from Model Lake : 1.907E+008 hours (7.947E+006 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00044 21.8 1000 Water 8.18 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.27 1.3e+004 0 Persistence Time: 2.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight