Try beta.chemspider
- Double-bond stereo
1-[(2E)-3-Phenyl-2-propen-1-yl]-4-(3-phenyl-2-propyn-1-yl)piperazine
c1ccc(cc1)/C=C/CN2CCN(CC2)CC#Cc3ccccc3
InChI=1S/C22H24N2/c1-3-9-21(10-4-1)13-7-15-23-17-19-24(20-18-23)16-8-14-22-11-5-2-6-12-22/h1-7,9-13H,15-20H2/b13-7+
TXPQTYVWQWGYCL-NTUHNPAUSA-N
CSID:1161317, http://www.chemspider.com/Chemical-Structure.1161317.html (accessed 13:55, May 21, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.32 (Adapted Stein & Brown method) Melting Pt (deg C): 181.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-008 (Modified Grain method) Subcooled liquid VP: 1.2E-006 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): 33.28 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.478E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -9.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4426 Biowin2 (Non-Linear Model) : 0.0885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0343 (months ) Biowin4 (Primary Survey Model) : 2.8250 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1267 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4067 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): 0.00016 Pa (1.2E-006 mm Hg) Log Koa (Koawin est ): 13.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0187 Octanol/air (Koa) model: 10.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.404 Mackay model : 0.6 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.3617 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 285.9617 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.666 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.931 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.861000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.686000 E-17 cm3/molecule-sec [Trans-] Half-Life = 240.524 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.579 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.604E+006 Log Koc: 6.205 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 = 2.436 (BCF = 273) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 6.7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.555E+008 hours (6.477E+006 days) Half-Life from Model Lake : 1.696E+009 hours (7.066E+007 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 5.91e-005 0.75 1000 Water 8.41 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.99 1.3e+004 0 Persistence Time: 2.94e+003 hr
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