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2-(2,6-Dimethyl-4-morpholinyl)-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethanone
Cc1cc(c(n1c2ccccc2)C)C(=O)CN3CC(OC(C3)C)C
InChI=1S/C20H26N2O2/c1-14-10-19(17(4)22(14)18-8-6-5-7-9-18)20(23)13-21-11-15(2)24-16(3)12-21/h5-10,15-16H,11-13H2,1-4H3
QXYORBWBBMQBNT-UHFFFAOYSA-N
CSID:2836995, http://www.chemspider.com/Chemical-Structure.2836995.html (accessed 07:56, Apr 24, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.18 (Adapted Stein & Brown method) Melting Pt (deg C): 179.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-006 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): 46.45 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 650.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.349E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -12.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2838 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0641 (months ) Biowin4 (Primary Survey Model) : 2.9246 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0222 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2801 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 16.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 4.65E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.3673 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.967 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6734 Log Koc: 3.828 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 = 1.412 (BCF = 25.84) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 8.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.21E+011 hours (5.043E+009 days) Half-Life from Model Lake : 1.32E+012 hours (5.502E+010 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 8.48e-008 0.932 1000 Water 8.71 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.89e+003 hr
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