Try beta.chemspider
- Double-bond stereo
N-[4-(Trifluoromethyl)phenyl]-1-[(1E)-4,4,4-trifluoro-3-oxo-1-buten-1-yl]-4-piperidinecarboxamide
c1cc(ccc1C(F)(F)F)NC(=O)C2CCN(CC2)/C=C/C(=O)C(F)(F)F
InChI=1S/C17H16F6N2O2/c18-16(19,20)12-1-3-13(4-2-12)24-15(27)11-5-8-25(9-6-11)10-7-14(26)17(21,22)23/h1-4,7,10-11H,5-6,8-9H2,(H,24,27)/b10-7+
VAJCEPWKRWOJLN-JXMROGBWSA-N
CSID:1836865, http://www.chemspider.com/Chemical-Structure.1836865.html (accessed 04:59, Jun 1, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.96 (Adapted Stein & Brown method) Melting Pt (deg C): 184.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-008 (Modified Grain method) Subcooled liquid VP: 9.22E-007 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): 25.86 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8757 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.053E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -11.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4693 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9704 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6252 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0606 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1679 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): 0.000123 Pa (9.22E-007 mm Hg) Log Koa (Koawin est ): 13.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0244 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.468 Mackay model : 0.661 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.4819 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.5859 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.845 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.565 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.103E+004 Log Koc: 4.042 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 = 1.201 (BCF = 15.89) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.6E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.266E+009 hours (3.028E+008 days) Half-Life from Model Lake : 7.927E+010 hours (3.303E+009 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 1.04e-006 3.87 1000 Water 12.7 4.32e+003 1000 Soil 87.1 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 4.59e+003 hr
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