Try beta.chemspider
- Charge
- Double-bond stereo
4-{(Z)-[(2E)-2-Methyl-3-phenyl-2-propen-1-ylidene]amino}-1-(1-naphthylmethyl)piperazin-1-ium
N(=C\C(=C\c1ccccc1)C)\N2CC[NH+](CC2)Cc4c3ccccc3ccc4
InChI=1S/C25H27N3/c1-21(18-22-8-3-2-4-9-22)19-26-28-16-14-27(15-17-28)20-24-12-7-11-23-10-5-6-13-25(23)24/h2-13,18-19H,14-17,20H2,1H3/p+1/b21-18+,26-19-
SYIJIWYKGGEVID-XBAKAMDUSA-O
CSID:4828857, http://www.chemspider.com/Chemical-Structure.4828857.html (accessed 03:01, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.84 (Adapted Stein & Brown method) Melting Pt (deg C): 208.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-010 (Modified Grain method) Subcooled liquid VP: 2.94E-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): 0.1156 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.306 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -9.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4945 Biowin2 (Non-Linear Model) : 0.0652 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1498 (months ) Biowin4 (Primary Survey Model) : 3.0315 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3942 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9721 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): 3.92E-006 Pa (2.94E-008 mm Hg) Log Koa (Koawin est ): 14.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.765 Octanol/air (Koa) model: 161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.9042 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.404 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.125E+007 Log Koc: 7.327 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 = 3.457 (BCF = 2865) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 9.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+008 hours (4.999E+006 days) Half-Life from Model Lake : 1.309E+009 hours (5.454E+007 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.000998 0.236 1000 Water 4.87 1.44e+003 1000 Soil 60.8 2.88e+003 1000 Sediment 34.3 1.3e+004 0 Persistence Time: 3.66e+003 hr
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