Try beta.chemspider
4,10,16,22,27,32-Hexaoxa-1,7,13,19-tetraazatricyclo[11.11.5.5~7,19~]tetratriacontane
C1COCCN2CCOCCN3CCOCCN1CCOCCN(CCOCC2)CCOCC3
InChI=1S/C24H48N4O6/c1-13-29-16-4-26-7-19-32-21-9-27-5-17-30-14-2-25(1)3-15-31-18-6-28(10-22-33-20-8-26)12-24-34-23-11-27/h1-24H2
WMCYOTXPFPIAEG-UHFFFAOYSA-N
CSID:168360, http://www.chemspider.com/Chemical-Structure.168360.html (accessed 08:47, Apr 26, 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) = -2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.11 (Adapted Stein & Brown method) Melting Pt (deg C): 243.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-012 (Modified Grain method) Subcooled liquid VP: 5.6E-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): 1e+006 log Kow used: -2.85 (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 : 1.26E-026 atm-m3/mole Group Method: 5.87E-034 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.550E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.85 (KowWin est) Log Kaw used: -24.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.3903 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0480 (recalcitrant) Biowin4 (Primary Survey Model) : 1.9323 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5987 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -7.8872 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): 7.47E-008 Pa (5.6E-010 mm Hg) Log Koa (Koawin est ): 21.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.2 Octanol/air (Koa) model: 6.73E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 712.9141 E-12 cm3/molecule-sec Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.802 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: -2.85 (estimated) Volatilization from Water: Henry LC: 5.87E-034 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.205E+030 hours (9.187E+028 days) Half-Life from Model Lake : 2.405E+031 hours (1.002E+030 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 1.37e-023 0.36 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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