3-(Aminomethyl)-4H-chromen-4-one
O=C1c2ccccc2O\C=C1\CN
InChI=1S/C10H9NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H,5,11H2
ALHAAMFVVXODDT-UHFFFAOYSA-N
CSID:10571657, http://www.chemspider.com/Chemical-Structure.10571657.html (accessed 09:00, Mar 28, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.59 (Adapted Stein & Brown method) Melting Pt (deg C): 97.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000168 (Modified Grain method) Subcooled liquid VP: 0.000849 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): 1.179e+005 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11563 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.285E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -8.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9567 Biowin2 (Non-Linear Model) : 0.9685 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7559 (weeks ) Biowin4 (Primary Survey Model) : 3.6932 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6257 Biowin6 (MITI Non-Linear Model): 0.5691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3702 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.113 Pa (0.000849 mm Hg) Log Koa (Koawin est ): 9.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65E-005 Octanol/air (Koa) model: 0.000305 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000956 Mackay model : 0.00212 Octanol/air (Koa) model: 0.0239 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.7041 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.610 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.00154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.75 Log Koc: 1.972 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 = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 1.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.961E+006 hours (2.484E+005 days) Half-Life from Model Lake : 6.503E+007 hours (2.71E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00292 1.93 1000 Water 36 360 1000 Soil 63.9 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 596 hr
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