Try beta.chemspider
4,4'-(1,2,5-Oxadiazole-3,4-diyl)bis(N,N-diethylaniline)
CCN(CC)c1ccc(cc1)c2c(non2)c3ccc(cc3)N(CC)CC
InChI=1S/C22H28N4O/c1-5-25(6-2)19-13-9-17(10-14-19)21-22(24-27-23-21)18-11-15-20(16-12-18)26(7-3)8-4/h9-16H,5-8H2,1-4H3
HEPZYUQCGGSRTK-UHFFFAOYSA-N
CSID:4464869, http://www.chemspider.com/Chemical-Structure.4464869.html (accessed 15:53, Jul 6, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.07 (Adapted Stein & Brown method) Melting Pt (deg C): 207.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.03E-010 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 0.0124 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42149 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.332E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -7.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.016 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1635 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8841 (months ) Biowin4 (Primary Survey Model) : 2.7459 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2768 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2914 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): 6.91E-006 Pa (5.18E-008 mm Hg) Log Koa (Koawin est ): 14.016 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.434 Octanol/air (Koa) model: 25.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.4139 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.564E+005 Log Koc: 5.409 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 = 4.359 (BCF = 2.285e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 8.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.276E+006 hours (5.317E+004 days) Half-Life from Model Lake : 1.392E+007 hours (5.8E+005 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 0.00912 1.09 1000 Water 1.8 1.44e+003 1000 Soil 34.8 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 4.63e+003 hr
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