Try beta.chemspider
N,N'-1,2-Ethanediylbis(2-aminobenzamide)
c1ccc(c(c1)C(=O)NCCNC(=O)c2ccccc2N)N
InChI=1S/C16H18N4O2/c17-13-7-3-1-5-11(13)15(21)19-9-10-20-16(22)12-6-2-4-8-14(12)18/h1-8H,9-10,17-18H2,(H,19,21)(H,20,22)
WCJXITVFAPNSLM-UHFFFAOYSA-N
CSID:501990, http://www.chemspider.com/Chemical-Structure.501990.html (accessed 16:00, May 11, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.68 (Adapted Stein & Brown method) Melting Pt (deg C): 256.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-013 (Modified Grain method) Subcooled liquid VP: 1.02E-010 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): 695.3 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.688E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -17.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5583 Biowin2 (Non-Linear Model) : 0.5844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1615 (months ) Biowin4 (Primary Survey Model) : 3.6114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0730 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5668 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): 1.36E-008 Pa (1.02E-010 mm Hg) Log Koa (Koawin est ): 18.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 221 Octanol/air (Koa) model: 2.1E+006 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 = 216.6795 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 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 : 676.2 Log Koc: 2.830 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 = 0.433 (BCF = 2.71) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 8.43E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.2E+016 hours (4.998E+014 days) Half-Life from Model Lake : 1.309E+017 hours (5.453E+015 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 1.2e-008 1.18 1000 Water 35.3 1.44e+003 1000 Soil 64.7 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.48e+003 hr
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