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1-(Diphenylmethyl)-4-(4-ethylbenzyl)piperazine
CCc1ccc(cc1)CN2CCN(CC2)C(c3ccccc3)c4ccccc4
InChI=1S/C26H30N2/c1-2-22-13-15-23(16-14-22)21-27-17-19-28(20-18-27)26(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,26H,2,17-21H2,1H3
IBHIGHXMWAXHKA-UHFFFAOYSA-N
CSID:3566629, http://www.chemspider.com/Chemical-Structure.3566629.html (accessed 16:22, May 22, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.29 (Adapted Stein & Brown method) Melting Pt (deg C): 200.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-009 (Modified Grain method) Subcooled liquid VP: 1.09E-007 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): 0.6273 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.205E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -9.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4715 Biowin2 (Non-Linear Model) : 0.0742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8399 (months ) Biowin4 (Primary Survey Model) : 2.6784 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4867 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8689 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): 1.45E-005 Pa (1.09E-007 mm Hg) Log Koa (Koawin est ): 15.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.206 Octanol/air (Koa) model: 377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.882 Mackay model : 0.943 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.7203 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.707E+007 Log Koc: 7.232 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 = 3.698 (BCF = 4989) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 8.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.379E+008 hours (5.748E+006 days) Half-Life from Model Lake : 1.505E+009 hours (6.27E+007 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.000275 1.18 1000 Water 3.26 1.44e+003 1000 Soil 55.7 2.88e+003 1000 Sediment 41 1.3e+004 0 Persistence Time: 4.67e+003 hr
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