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- Double-bond stereo
4-Methyl-1-(4-{(E)-[4-(trifluoromethyl)phenyl]diazenyl}phenyl)piperidine
CC1CCN(CC1)c2ccc(cc2)/N=N/c3ccc(cc3)C(F)(F)F
InChI=1S/C19H20F3N3/c1-14-10-12-25(13-11-14)18-8-6-17(7-9-18)24-23-16-4-2-15(3-5-16)19(20,21)22/h2-9,14H,10-13H2,1H3/b24-23+
UFMOZPIFQBRZME-WCWDXBQESA-N
CSID:3385466, http://www.chemspider.com/Chemical-Structure.3385466.html (accessed 01:16, Apr 27, 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) = 7.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.42 (Adapted Stein & Brown method) Melting Pt (deg C): 141.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-007 (Modified Grain method) Subcooled liquid VP: 1.27E-005 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): 0.002355 log Kow used: 7.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01796 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.78E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.656E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.03 (KowWin est) Log Kaw used: -3.944 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3853 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3634 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7314 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2424 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5224 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): 0.00169 Pa (1.27E-005 mm Hg) Log Koa (Koawin est ): 10.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00177 Octanol/air (Koa) model: 0.0231 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0601 Mackay model : 0.124 Octanol/air (Koa) model: 0.649 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.4898 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.047E+004 Log Koc: 4.906 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 = 1.000 (BCF = 10) log Kow used: 7.03 (estimated) Volatilization from Water: Henry LC: 2.78E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 394.4 hours (16.43 days) Half-Life from Model Lake : 4459 hours (185.8 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0131 3 1000 Water 0.841 4.32e+003 1000 Soil 40.2 8.64e+003 1000 Sediment 58.9 3.89e+004 0 Persistence Time: 1.04e+004 hr
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