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- Double-bond stereo
1-[3-(Benzyloxy)benzyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine
c1ccc(cc1)COc2cccc(c2)CN3CCN(CC3)C/C=C/c4ccccc4
InChI=1S/C27H30N2O/c1-3-9-24(10-4-1)14-8-16-28-17-19-29(20-18-28)22-26-13-7-15-27(21-26)30-23-25-11-5-2-6-12-25/h1-15,21H,16-20,22-23H2/b14-8+
XTQZJJBBOYCKFA-RIYZIHGNSA-N
CSID:1151353, http://www.chemspider.com/Chemical-Structure.1151353.html (accessed 18:03, Jun 3, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.52 (Adapted Stein & Brown method) Melting Pt (deg C): 217.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-010 (Modified Grain method) Subcooled liquid VP: 1.49E-008 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): 0.5309 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.294E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -11.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5354 Biowin2 (Non-Linear Model) : 0.2227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7947 (months ) Biowin4 (Primary Survey Model) : 2.7836 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3036 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6510 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): 1.99E-006 Pa (1.49E-008 mm Hg) Log Koa (Koawin est ): 16.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51 Octanol/air (Koa) model: 9.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.3184 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 321.9184 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 24.501 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.923 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.35E+007 Log Koc: 7.130 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 = 3.608 (BCF = 4056) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 2.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.87E+009 hours (2.029E+008 days) Half-Life from Model Lake : 5.313E+010 hours (2.214E+009 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 6.32e-005 0.679 1000 Water 3.7 1.44e+003 1000 Soil 58.8 2.88e+003 1000 Sediment 37.5 1.3e+004 0 Persistence Time: 4.45e+003 hr
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