Try beta.chemspider
N,N'-1,3-Propanediylbis[2-(2,5-dimethylphenoxy)acetamide]
Cc1ccc(c(c1)OCC(=O)NCCCNC(=O)COc2cc(ccc2C)C)C
InChI=1S/C23H30N2O4/c1-16-6-8-18(3)20(12-16)28-14-22(26)24-10-5-11-25-23(27)15-29-21-13-17(2)7-9-19(21)4/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H,24,26)(H,25,27)
XIGPLPFYEMJPKG-UHFFFAOYSA-N
CSID:1404675, http://www.chemspider.com/Chemical-Structure.1404675.html (accessed 15:32, May 11, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.85 (Adapted Stein & Brown method) Melting Pt (deg C): 266.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-014 (Modified Grain method) Subcooled liquid VP: 3.02E-011 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): 0.5423 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.575E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -11.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4606 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7945 (months ) Biowin4 (Primary Survey Model) : 3.5638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6325 Biowin6 (MITI Non-Linear Model): 0.3859 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8734 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): 4.03E-009 Pa (3.02E-011 mm Hg) Log Koa (Koawin est ): 16.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 745 Octanol/air (Koa) model: 4.74E+003 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 = 168.5588 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs 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 : 6.74E+004 Log Koc: 4.829 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 = 2.691 (BCF = 491.1) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 3.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.675E+010 hours (1.531E+009 days) Half-Life from Model Lake : 4.01E+011 hours (1.671E+010 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.00639 1.52 1000 Water 8.58 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 6.71 1.3e+004 0 Persistence Time: 2.74e+003 hr
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