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[1-(3-Fluorophenyl)-2,6-dimethyl-4(1H)-pyridinylidene]malononitrile
CC1=CC(=C(C#N)C#N)C=C(N1c2cccc(c2)F)C
InChI=1S/C16H12FN3/c1-11-6-13(14(9-18)10-19)7-12(2)20(11)16-5-3-4-15(17)8-16/h3-8H,1-2H3
ZTLSNVAFXQQVAS-UHFFFAOYSA-N
CSID:1730095, http://www.chemspider.com/Chemical-Structure.1730095.html (accessed 20:29, Apr 28, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.51 (Adapted Stein & Brown method) Melting Pt (deg C): 157.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-007 (Modified Grain method) Subcooled liquid VP: 3.68E-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): 3.825 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2817.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.488E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -7.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2200 Biowin2 (Non-Linear Model) : 0.0144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7864 (months ) Biowin4 (Primary Survey Model) : 3.0600 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0448 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9267 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): 0.000491 Pa (3.68E-006 mm Hg) Log Koa (Koawin est ): 11.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00611 Octanol/air (Koa) model: 0.0273 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.328 Octanol/air (Koa) model: 0.686 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.3070 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.027 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.150662 E-17 cm3/molecule-sec Half-Life = 0.996 Days (at 7E11 mol/cm3) Half-Life = 23.903 Hrs Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9121 Log Koc: 3.960 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 = 2.402 (BCF = 252.5) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.041E+005 hours (1.684E+004 days) Half-Life from Model Lake : 4.408E+006 hours (1.837E+005 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.012 3.47 1000 Water 9.08 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 2.93 1.3e+004 0 Persistence Time: 2.68e+003 hr
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