Try beta.chemspider
- Charge
- Double-bond stereo
- 1 of 1 defined stereocentres
1-[(2S)-4-Phenyl-2-butanyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazinediium
C[C@@H](CCc1ccccc1)[NH+]2CC[NH+](CC2)C/C=C/c3ccccc3
InChI=1S/C23H30N2/c1-21(14-15-23-11-6-3-7-12-23)25-19-17-24(18-20-25)16-8-13-22-9-4-2-5-10-22/h2-13,21H,14-20H2,1H3/p+2/b13-8+/t21-/m0/s1
MMDSNOSYGNMGNB-LNYGYFNRSA-P
CSID:4625985, http://www.chemspider.com/Chemical-Structure.4625985.html (accessed 18:21, May 16, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.53 (Adapted Stein & Brown method) Melting Pt (deg C): 163.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-008 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 2.801 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.910E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -8.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4886 Biowin2 (Non-Linear Model) : 0.1180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9195 (months ) Biowin4 (Primary Survey Model) : 2.7304 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2863 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7739 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): 0.000199 Pa (1.49E-006 mm Hg) Log Koa (Koawin est ): 13.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0151 Octanol/air (Koa) model: 8.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.353 Mackay model : 0.547 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.4214 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 279.0213 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.373 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.600 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): 0.45 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.651E+006 Log Koc: 6.423 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 = 3.309 (BCF = 2035) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 1.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.075E+006 hours (3.781E+005 days) Half-Life from Model Lake : 9.9E+007 hours (4.125E+006 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.000682 0.766 1000 Water 5.39 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 25.8 1.3e+004 0 Persistence Time: 3.7e+003 hr
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