Try beta.chemspider
16-Azatetracyclo[7.6.1.0~2,7~.0~10,15~]hexadeca-2,4,6,10,12,14-hexaene-1-carboxamide
c1ccc2c(c1)CC3c4ccccc4C2(N3)C(=O)N
InChI=1S/C16H14N2O/c17-15(19)16-12-7-3-1-5-10(12)9-14(18-16)11-6-2-4-8-13(11)16/h1-8,14,18H,9H2,(H2,17,19)
IFLVGRRVGPXYON-UHFFFAOYSA-N
CSID:115143, http://www.chemspider.com/Chemical-Structure.115143.html (accessed 15:59, Apr 24, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.92 (Adapted Stein & Brown method) Melting Pt (deg C): 185.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-008 (Modified Grain method) Subcooled liquid VP: 7.36E-007 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): 1233 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1670.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.087E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -11.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8631 Biowin2 (Non-Linear Model) : 0.8918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3293 (weeks-months) Biowin4 (Primary Survey Model) : 3.5134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1953 Biowin6 (MITI Non-Linear Model): 0.0691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7409 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): 9.81E-005 Pa (7.36E-007 mm Hg) Log Koa (Koawin est ): 13.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0306 Octanol/air (Koa) model: 3.24 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.525 Mackay model : 0.71 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.7135 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.697 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.969E+004 Log Koc: 4.473 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 = 0.455 (BCF = 2.853) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 5.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.581E+010 hours (6.586E+008 days) Half-Life from Model Lake : 1.724E+011 hours (7.185E+009 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.68e-006 7.39 1000 Water 32.9 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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