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26-Azido-4,7,13,16-tetraoxa-1,10-diazatricyclo[8.8.7.1~20,24~]hexacosa-20(26),21,23-triene
[N-]=[N+]=N/c1c2cccc1CN3CCOCCOCCN(C2)CCOCCOCC3
InChI=1S/C20H31N5O4/c21-23-22-20-18-2-1-3-19(20)17-25-6-10-28-14-12-26-8-4-24(16-18)5-9-27-13-15-29-11-7-25/h1-3H,4-17H2
BIVISYRXEDNFTQ-UHFFFAOYSA-N
CSID:9398515, http://www.chemspider.com/Chemical-Structure.9398515.html (accessed 10:48, 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) = -6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.72 (Adapted Stein & Brown method) Melting Pt (deg C): 294.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-016 (Modified Grain method) Subcooled liquid VP: 7.9E-013 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): 1e+006 log Kow used: -6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.59E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.263E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.17 (KowWin est) Log Kaw used: -23.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2459 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7566 (months ) Biowin4 (Primary Survey Model) : 2.6463 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5203 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.5215 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): 1.05E-010 Pa (7.9E-013 mm Hg) Log Koa (Koawin est ): 17.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85E+004 Octanol/air (Koa) model: 6.17E+004 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 = 331.8125 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.209 Min 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -6.17 (estimated) Volatilization from Water: Henry LC: 6.59E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+022 hours (7.464E+020 days) Half-Life from Model Lake : 1.954E+023 hours (8.142E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.89e-012 0.774 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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