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- Double-bond stereo
1-(3,7-Dimethyl-6-octen-1-yl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine
CC(CCC=C(C)C)CCN1CCN(CC1)C/C=C/c2ccccc2
InChI=1S/C23H36N2/c1-21(2)9-7-10-22(3)14-16-25-19-17-24(18-20-25)15-8-13-23-11-5-4-6-12-23/h4-6,8-9,11-13,22H,7,10,14-20H2,1-3H3/b13-8+
XIVVTWFPFOCLTP-MDWZMJQESA-N
CSID:4657388, http://www.chemspider.com/Chemical-Structure.4657388.html (accessed 16:52, May 9, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.40 (Adapted Stein & Brown method) Melting Pt (deg C): 151.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-007 (Modified Grain method) Subcooled liquid VP: 3.31E-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): 0.3081 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4009 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.458E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -6.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3030 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9590 (months ) Biowin4 (Primary Survey Model) : 2.7853 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1345 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5478 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): 0.000441 Pa (3.31E-006 mm Hg) Log Koa (Koawin est ): 12.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0068 Octanol/air (Koa) model: 1.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.197 Mackay model : 0.352 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.5887 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 354.1887 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.220 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.743 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 49.825001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 56.650002 E-17 cm3/molecule-sec [Trans-] Half-Life = 33.121 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 29.130 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.13E+006 Log Koc: 6.328 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 = 4.140 (BCF = 1.381e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 8.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.303E+005 hours (5431 days) Half-Life from Model Lake : 1.422E+006 hours (5.925E+004 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.00321 0.316 1000 Water 2.24 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 62.4 1.3e+004 0 Persistence Time: 4.26e+003 hr
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