- Double-bond stereo
(2E)-N-(7-Hydroxy-5,6,7,8-tetrahydro-1-naphthalenyl)-3-[2-(1-piperidinyl)-6-(trifluoromethyl)-3-pyridinyl]acrylamide
FC(F)(F)c3nc(c(\C=C\C(=O)Nc1cccc2c1CC(O)CC2)cc3)N4CCCCC4
InChI=1S/C24H26F3N3O2/c25-24(26,27)21-11-8-17(23(29-21)30-13-2-1-3-14-30)9-12-22(32)28-20-6-4-5-16-7-10-18(31)15-19(16)20/h4-6,8-9,11-12,18,31H,1-3,7,10,13-15H2,(H,28,32)/b12-9+
YCDWBIUKUBHSKQ-FMIVXFBMSA-N
CSID:9736140, http://www.chemspider.com/Chemical-Structure.9736140.html (accessed 12:29, Sep 21, 2023)
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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.96 (Adapted Stein & Brown method) Melting Pt (deg C): 249.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-015 (Modified Grain method) Subcooled liquid VP: 6.73E-013 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): 0.1427 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1161.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.002E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -15.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0241 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3385 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9587 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1740 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5120 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): 8.97E-011 Pa (6.73E-013 mm Hg) Log Koa (Koawin est ): 20.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34E+004 Octanol/air (Koa) model: 3.11E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 227.7236 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 230.3836 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 35.447498 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 36.497498 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.776 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.754 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.164E+005 Log Koc: 5.066 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 = 2.949 (BCF = 889.3) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.166E+014 hours (4.858E+012 days) Half-Life from Model Lake : 1.272E+015 hours (5.299E+013 days) Removal In Wastewater Treatment: Total removal: 67.79 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.18 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 3.57e-005 0.46 1000 Water 3.31 4.32e+003 1000 Soil 87.8 8.64e+003 1000 Sediment 8.9 3.89e+004 0 Persistence Time: 8.87e+003 hr
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