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1-(2,5-Dimethylphenyl)-4-(3-phenylbutyl)piperazine
Cc1ccc(c(c1)N2CCN(CC2)CCC(C)c3ccccc3)C
InChI=1S/C22H30N2/c1-18-9-10-20(3)22(17-18)24-15-13-23(14-16-24)12-11-19(2)21-7-5-4-6-8-21/h4-10,17,19H,11-16H2,1-3H3
YDFSQAALRMLOLL-UHFFFAOYSA-N
CSID:2122191, http://www.chemspider.com/Chemical-Structure.2122191.html (accessed 14:14, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.34 (Adapted Stein & Brown method) Melting Pt (deg C): 159.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-007 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 0.7533 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.224E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -6.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4756 Biowin2 (Non-Linear Model) : 0.0768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7744 (months ) Biowin4 (Primary Survey Model) : 2.6058 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0999 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1914 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): 0.000468 Pa (3.51E-006 mm Hg) Log Koa (Koawin est ): 12.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00641 Octanol/air (Koa) model: 0.957 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.339 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.6587 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.794 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.569E+005 Log Koc: 5.410 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 = 3.887 (BCF = 7715) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 5.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.838E+005 hours (7659 days) Half-Life from Model Lake : 2.005E+006 hours (8.356E+004 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.00664 0.793 1000 Water 2.94 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 54.8 1.3e+004 0 Persistence Time: 4.1e+003 hr
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