Try beta.chemspider
(3-Amino-1-benzofuran-2-yl)(4-methoxyphenyl)methanone
COc1ccc(cc1)C(=O)c2c(c3ccccc3o2)N
InChI=1S/C16H13NO3/c1-19-11-8-6-10(7-9-11)15(18)16-14(17)12-4-2-3-5-13(12)20-16/h2-9H,17H2,1H3
BLZJBFVSORKWST-UHFFFAOYSA-N
CSID:604050, http://www.chemspider.com/Chemical-Structure.604050.html (accessed 07:25, May 21, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.89 (Adapted Stein & Brown method) Melting Pt (deg C): 167.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32E-008 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 112 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 215.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.613E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -9.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5253 Biowin2 (Non-Linear Model) : 0.2894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3930 (weeks-months) Biowin4 (Primary Survey Model) : 3.4086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1384 Biowin6 (MITI Non-Linear Model): 0.0363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4986 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 12.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 0.618 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.4325 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.582 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7793 Log Koc: 3.892 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 = 0.469 (BCF = 2.944) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 3.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.417E+008 hours (1.007E+007 days) Half-Life from Model Lake : 2.637E+009 hours (1.099E+008 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 4.56e-005 1.16 1000 Water 15.1 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.152 8.1e+003 0 Persistence Time: 1.68e+003 hr
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