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1,3-Phenylenebis[(4-phenyl-1-piperazinyl)methanone]
c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)C(=O)N4CCN(CC4)c5ccccc5
InChI=1S/C28H30N4O2/c33-27(31-18-14-29(15-19-31)25-10-3-1-4-11-25)23-8-7-9-24(22-23)28(34)32-20-16-30(17-21-32)26-12-5-2-6-13-26/h1-13,22H,14-21H2
ANIYBQKJLOCTTB-UHFFFAOYSA-N
CSID:853241, http://www.chemspider.com/Chemical-Structure.853241.html (accessed 17:31, Jul 10, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.34 (Adapted Stein & Brown method) Melting Pt (deg C): 270.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-014 (Modified Grain method) Subcooled liquid VP: 1.7E-011 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): 4.676 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1012 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.324E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -15.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7971 Biowin2 (Non-Linear Model) : 0.7481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6206 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0365 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2838 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3091 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): 2.27E-009 Pa (1.7E-011 mm Hg) Log Koa (Koawin est ): 18.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+003 Octanol/air (Koa) model: 3.08E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.5768 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.412 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.115E+005 Log Koc: 5.325 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 = 1.531 (BCF = 33.96) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.054E+013 hours (3.356E+012 days) Half-Life from Model Lake : 8.786E+014 hours (3.661E+013 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 3.39e-006 0.88 1000 Water 7.57 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.166 3.89e+004 0 Persistence Time: 6.18e+003 hr
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