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- Double-bond stereo
(2E)-N-{4-[4-(Diphenylmethyl)-1-piperazinyl]butyl}-3-(6-methyl-3-pyridinyl)acrylamide
Cc1ccc(cn1)/C=C/C(=O)NCCCCN2CCN(CC2)C(c3ccccc3)c4ccccc4
InChI=1S/C30H36N4O/c1-25-14-15-26(24-32-25)16-17-29(35)31-18-8-9-19-33-20-22-34(23-21-33)30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-17,24,30H,8-9,18-23H2,1H3,(H,31,35)/b17-16+
DVYCNKDRINREMB-WUKNDPDISA-N
CSID:4940729, http://www.chemspider.com/Chemical-Structure.4940729.html (accessed 23:59, Apr 24, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.56 (Adapted Stein & Brown method) Melting Pt (deg C): 277.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-014 (Modified Grain method) Subcooled liquid VP: 6.76E-012 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): 0.265 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.560E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -19.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4803 Biowin2 (Non-Linear Model) : 0.0540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3547 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7235 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3311 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9065 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): 9.01E-010 Pa (6.76E-012 mm Hg) Log Koa (Koawin est ): 23.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33E+003 Octanol/air (Koa) model: 5.81E+010 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 = 246.5344 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 249.1944 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.515 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 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 : 1.205E+008 Log Koc: 8.081 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 = 2.575 (BCF = 375.5) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 1.84E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.888E+017 hours (2.87E+016 days) Half-Life from Model Lake : 7.515E+018 hours (3.131E+017 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 7.8e-010 1 1000 Water 3.82 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 3.13 3.89e+004 0 Persistence Time: 8.33e+003 hr
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