Try beta.chemspider
4,4'-(1,4-Phenylenedi-1-propyne-1,3-diyl)dimorpholine
c1cc(ccc1C#CCN2CCOCC2)C#CCN3CCOCC3
InChI=1S/C20H24N2O2/c1(9-21-11-15-23-16-12-21)3-19-5-7-20(8-6-19)4-2-10-22-13-17-24-18-14-22/h5-8H,9-18H2
DPLLXVHQUWBLEY-UHFFFAOYSA-N
CSID:598421, http://www.chemspider.com/Chemical-Structure.598421.html (accessed 10:53, May 4, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.41 (Adapted Stein & Brown method) Melting Pt (deg C): 184.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-008 (Modified Grain method) Subcooled liquid VP: 8.99E-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): 7541 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.110E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -13.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.521 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5121 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9553 (months ) Biowin4 (Primary Survey Model) : 2.7842 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1302 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1180 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): 0.00012 Pa (8.99E-007 mm Hg) Log Koa (Koawin est ): 14.521 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.025 Octanol/air (Koa) model: 81.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.475 Mackay model : 0.667 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 353.5121 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.785 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.072000 E-17 cm3/molecule-sec Half-Life = 15.917 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4748 Log Koc: 3.676 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 = 0.270 (BCF = 1.862) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.87E+011 hours (3.279E+010 days) Half-Life from Model Lake : 8.585E+012 hours (3.577E+011 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.96e-008 0.725 1000 Water 39.4 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.37e+003 hr
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