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1-(Diaminomethylene)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin-1-ium
C(=C/CN1CC/[N+](=C(/N)N)CC1)\c2ccccc2
InChI=1S/C14H20N4/c15-14(16)18-11-9-17(10-12-18)8-4-7-13-5-2-1-3-6-13/h1-7H,8-12H2,(H3,15,16)/p+1/b7-4+
KSSXEGOOTUHNCU-QPJJXVBHSA-O
CSID:6184025, http://www.chemspider.com/Chemical-Structure.6184025.html (accessed 17:21, 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) = -5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.90 (Adapted Stein & Brown method) Melting Pt (deg C): 224.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-011 (Modified Grain method) Subcooled liquid VP: 6.03E-009 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): 1e+006 log Kow used: -5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7213e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.17 (KowWin est) Log Kaw used: -20.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5536 Biowin2 (Non-Linear Model) : 0.2892 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4242 (weeks-months) Biowin4 (Primary Survey Model) : 3.2106 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0699 Biowin6 (MITI Non-Linear Model): 0.0428 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5366 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): 8.04E-007 Pa (6.03E-009 mm Hg) Log Koa (Koawin est ): 15.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73 Octanol/air (Koa) model: 406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.6555 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 225.2555 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.590 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.570 Hrs (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 = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.541E+004 Log Koc: 4.657 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 = 0.500 (BCF = 3.162) log Kow used: -5.17 (estimated) Volatilization from Water: Henry LC: 1E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.171E+018 hours (3.821E+017 days) Half-Life from Model Lake : 1E+020 hours (4.169E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.07e-013 0.912 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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