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- Double-bond stereo
N-[4-(1-Azepanyl)phenyl]-1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinecarboxamide
O=C(\C=C\c1ccccc1)N4CCC(C(=O)Nc2ccc(cc2)N3CCCCCC3)CC4
InChI=1S/C27H33N3O2/c31-26(15-10-22-8-4-3-5-9-22)30-20-16-23(17-21-30)27(32)28-24-11-13-25(14-12-24)29-18-6-1-2-7-19-29/h3-5,8-15,23H,1-2,6-7,16-21H2,(H,28,32)/b15-10+
IBCWRAYIWCSVDD-XNTDXEJSSA-N
CSID:7555548, http://www.chemspider.com/Chemical-Structure.7555548.html (accessed 12:46, May 22, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.49 (Adapted Stein & Brown method) Melting Pt (deg C): 272.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-014 (Modified Grain method) Subcooled liquid VP: 1.4E-011 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): 0.08875 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.81013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.715E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -12.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8852 Biowin2 (Non-Linear Model) : 0.8628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9042 (months ) Biowin4 (Primary Survey Model) : 3.3528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1073 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3229 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): 1.87E-009 Pa (1.4E-011 mm Hg) Log Koa (Koawin est ): 17.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+003 Octanol/air (Koa) model: 1.9E+005 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 = 160.8413 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 163.5013 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.798 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.785 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 : 1.17E+006 Log Koc: 6.068 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 = 3.214 (BCF = 1637) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 3.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.201E+011 hours (1.334E+010 days) Half-Life from Model Lake : 3.492E+012 hours (1.455E+011 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.00164 1.5 1000 Water 5.97 1.44e+003 1000 Soil 72.3 2.88e+003 1000 Sediment 21.7 1.3e+004 0 Persistence Time: 3.49e+003 hr
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