Try beta.chemspider
7,13-Dibenzyl-1,4,10-trioxa-7,13-diazacyclopentadecane
c1ccc(cc1)CN2CCOCCN(CCOCCOCC2)Cc3ccccc3
InChI=1S/C24H34N2O3/c1-3-7-23(8-4-1)21-25-11-15-27-16-12-26(22-24-9-5-2-6-10-24)14-18-29-20-19-28-17-13-25/h1-10H,11-22H2
XUNRUQFHVHCHDT-UHFFFAOYSA-N
CSID:2346876, http://www.chemspider.com/Chemical-Structure.2346876.html (accessed 08:27, May 14, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.33 (Adapted Stein & Brown method) Melting Pt (deg C): 211.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-010 (Modified Grain method) Subcooled liquid VP: 2.85E-008 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): 408.1 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.868E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -13.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6386 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8268 (months ) Biowin4 (Primary Survey Model) : 2.6773 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4707 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8181 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): 3.8E-006 Pa (2.85E-008 mm Hg) Log Koa (Koawin est ): 16.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.789 Octanol/air (Koa) model: 3.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.7162 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.863 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5514 Log Koc: 3.741 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 = 1.006 (BCF = 10.14) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 2.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.513E+012 hours (1.88E+011 days) Half-Life from Model Lake : 4.923E+013 hours (2.051E+012 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 7.4e-008 0.795 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.11e+003 hr
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