Try beta.chemspider
N,N'-[(4,5-Dicyano-1,2-phenylene)bis(oxy-4,1-phenylene)]diacetamide
CC(=O)Nc1ccc(cc1)Oc2cc(c(cc2Oc3ccc(cc3)NC(=O)C)C#N)C#N
InChI=1S/C24H18N4O4/c1-15(29)27-19-3-7-21(8-4-19)31-23-11-17(13-25)18(14-26)12-24(23)32-22-9-5-20(6-10-22)28-16(2)30/h3-12H,1-2H3,(H,27,29)(H,28,30)
CUBQLGQMPNYUSQ-UHFFFAOYSA-N
CSID:854104, http://www.chemspider.com/Chemical-Structure.854104.html (accessed 05:38, Jun 1, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.36 (Adapted Stein & Brown method) Melting Pt (deg C): 311.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-017 (Modified Grain method) Subcooled liquid VP: 8.28E-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): 37.65 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.541E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -16.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8427 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8674 (months ) Biowin4 (Primary Survey Model) : 3.6672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3135 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0571 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): 1.1E-011 Pa (8.28E-014 mm Hg) Log Koa (Koawin est ): 18.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+005 Octanol/air (Koa) model: 6.44E+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 = 16.4401 E-12 cm3/molecule-sec Half-Life = 0.651 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.807 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 : 2.448E+004 Log Koc: 4.389 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 = 0.635 (BCF = 4.315) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 5E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.418E+015 hours (1.008E+014 days) Half-Life from Model Lake : 2.638E+016 hours (1.099E+015 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.000108 15.6 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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