Try beta.chemspider
1-[5-(4-Amino-3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-3(2H)-yl]ethanone
CC1=C(C=CC(=C1)C2=NN(C(O2)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)C)N
InChI=1S/C20H23N3O5/c1-11-8-13(6-7-15(11)21)19-22-23(12(2)24)20(28-19)14-9-16(25-3)18(27-5)17(10-14)26-4/h6-10,20H,21H2,1-5H3
MDKFBOKRJCLOEH-UHFFFAOYSA-N
CSID:8062084, http://www.chemspider.com/Chemical-Structure.8062084.html (accessed 14:47, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.26 (Adapted Stein & Brown method) Melting Pt (deg C): 229.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-011 (Modified Grain method) Subcooled liquid VP: 3.48E-009 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): 129.2 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.792E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -15.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7807 Biowin2 (Non-Linear Model) : 0.9503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9633 (months ) Biowin4 (Primary Survey Model) : 3.3461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0679 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0418 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): 4.64E-007 Pa (3.48E-009 mm Hg) Log Koa (Koawin est ): 17.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47 Octanol/air (Koa) model: 1.17E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.7792 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.516 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3013 Log Koc: 3.479 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 = 0.621 (BCF = 4.176) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 2.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.289E+014 hours (1.787E+013 days) Half-Life from Model Lake : 4.679E+015 hours (1.95E+014 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 8.58e-009 1.03 1000 Water 29.6 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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