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6-Bromo-N,N-diethyl-2-oxo-2H-chromene-3-carboxamide
CCN(CC)C(=O)c1cc2cc(ccc2oc1=O)Br
InChI=1S/C14H14BrNO3/c1-3-16(4-2)13(17)11-8-9-7-10(15)5-6-12(9)19-14(11)18/h5-8H,3-4H2,1-2H3
NLQJWVSQQYDIJO-UHFFFAOYSA-N
CSID:691061, http://www.chemspider.com/Chemical-Structure.691061.html (accessed 14:57, Jul 6, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.08 (Adapted Stein & Brown method) Melting Pt (deg C): 172.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-008 (Modified Grain method) Subcooled liquid VP: 6.89E-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): 1097 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1010.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.893E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -8.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9314 Biowin2 (Non-Linear Model) : 0.6755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5977 (weeks-months) Biowin4 (Primary Survey Model) : 3.8498 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4392 Biowin6 (MITI Non-Linear Model): 0.0454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3979 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): 9.19E-005 Pa (6.89E-007 mm Hg) Log Koa (Koawin est ): 9.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0327 Octanol/air (Koa) model: 0.00174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.541 Mackay model : 0.723 Octanol/air (Koa) model: 0.122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.1255 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.602 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.923400 E-17 cm3/molecule-sec Half-Life = 1.241 Days (at 7E11 mol/cm3) Half-Life = 29.786 Hrs Fraction sorbed to airborne particulates (phi): 0.632 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 718.4 Log Koc: 2.856 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 = 0.118 (BCF = 1.311) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 3.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.655E+007 hours (1.106E+006 days) Half-Life from Model Lake : 2.897E+008 hours (1.207E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.00128 2.89 1000 Water 40 900 1000 Soil 59.9 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.06e+003 hr
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