Try beta.chemspider
N,N'-Di(3-biphenylyl)-1,4-piperazinedicarboxamide
c1ccc(cc1)c2cccc(c2)NC(=O)N3CCN(CC3)C(=O)Nc4cccc(c4)c5ccccc5
InChI=1S/C30H28N4O2/c35-29(31-27-15-7-13-25(21-27)23-9-3-1-4-10-23)33-17-19-34(20-18-33)30(36)32-28-16-8-14-26(22-28)24-11-5-2-6-12-24/h1-16,21-22H,17-20H2,(H,31,35)(H,32,36)
IQQBOFWGDHWBNC-UHFFFAOYSA-N
CSID:205764, http://www.chemspider.com/Chemical-Structure.205764.html (accessed 13:45, Apr 25, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 733.47 (Adapted Stein & Brown method) Melting Pt (deg C): 321.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-018 (Modified Grain method) Subcooled liquid VP: 2.1E-014 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): 0.01038 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2684e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.733E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -20.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7768 Biowin2 (Non-Linear Model) : 0.4599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1900 (months ) Biowin4 (Primary Survey Model) : 3.1699 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4789 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9253 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): 2.8E-012 Pa (2.1E-014 mm Hg) Log Koa (Koawin est ): 26.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+006 Octanol/air (Koa) model: 1.49E+014 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 = 175.8296 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.730 Hrs 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 : 7.789E+006 Log Koc: 6.891 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 = 3.798 (BCF = 6279) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 2.79E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.581E+019 hours (1.909E+018 days) Half-Life from Model Lake : 4.998E+020 hours (2.082E+019 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 8.5e-009 1.46 1000 Water 2.83 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 44 1.3e+004 0 Persistence Time: 4.95e+003 hr
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