Try beta.chemspider
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-2-methylpropanamide
CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)C(C)C
InChI=1S/C18H28N2O4/c1-5-23-16-12-15(20-7-9-22-10-8-20)17(24-6-2)11-14(16)19-18(21)13(3)4/h11-13H,5-10H2,1-4H3,(H,19,21)
KIKCZJBSIJVOFJ-UHFFFAOYSA-N
CSID:1876157, http://www.chemspider.com/Chemical-Structure.1876157.html (accessed 01:49, Apr 27, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.91 (Adapted Stein & Brown method) Melting Pt (deg C): 201.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-009 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 69.39 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.761E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -12.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5087 Biowin2 (Non-Linear Model) : 0.4420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0218 (months ) Biowin4 (Primary Survey Model) : 3.4243 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2901 Biowin6 (MITI Non-Linear Model): 0.0705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8109 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): 1.48E-005 Pa (1.11E-007 mm Hg) Log Koa (Koawin est ): 14.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.203 Octanol/air (Koa) model: 197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.88 Mackay model : 0.942 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.6816 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.585 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 242.1 Log Koc: 2.384 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 = 1.132 (BCF = 13.57) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 7.31E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.469E+011 hours (6.121E+009 days) Half-Life from Model Lake : 1.603E+012 hours (6.678E+010 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 5.12e-007 0.886 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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