Try beta.chemspider
N,N'-Bis(2,4-diaminophenyl)-4,4'-biphenyldicarboxamide
c1cc(ccc1c2ccc(cc2)C(=O)Nc3ccc(cc3N)N)C(=O)Nc4ccc(cc4N)N
InChI=1S/C26H24N6O2/c27-19-9-11-23(21(29)13-19)31-25(33)17-5-1-15(2-6-17)16-3-7-18(8-4-16)26(34)32-24-12-10-20(28)14-22(24)30/h1-14H,27-30H2,(H,31,33)(H,32,34)
QOKJBAXPTXJEKO-UHFFFAOYSA-N
CSID:2345212, http://www.chemspider.com/Chemical-Structure.2345212.html (accessed 20:37, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 839.01 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-021 (Modified Grain method) Subcooled liquid VP: 2.77E-017 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): 22.99 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.287e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.401E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -25.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0174 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5509 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1722 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8966 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7470 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): 3.69E-015 Pa (2.77E-017 mm Hg) Log Koa (Koawin est ): 27.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E+008 Octanol/air (Koa) model: 1.44E+015 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 = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 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 : 1.291E+006 Log Koc: 6.111 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 = 0.919 (BCF = 8.301) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 5.26E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.368E+024 hours (9.866E+022 days) Half-Life from Model Lake : 2.583E+025 hours (1.076E+024 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 2.22e-010 1.28 1000 Water 20.7 4.32e+003 1000 Soil 79.2 8.64e+003 1000 Sediment 0.0956 3.89e+004 0 Persistence Time: 3.29e+003 hr
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