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N,N-Dibenzyl-6-bromo-2-oxo-2H-chromene-3-carboxamide
c1ccc(cc1)CN(Cc2ccccc2)C(=O)c3cc4cc(ccc4oc3=O)Br
InChI=1S/C24H18BrNO3/c25-20-11-12-22-19(13-20)14-21(24(28)29-22)23(27)26(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
ZAHZKJYBHUONEJ-UHFFFAOYSA-N
CSID:959488, http://www.chemspider.com/Chemical-Structure.959488.html (accessed 20:47, Aug 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.18 (Adapted Stein & Brown method) Melting Pt (deg C): 254.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-013 (Modified Grain method) Subcooled liquid VP: 1.41E-010 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): 1.581 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22346 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 : 1.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.672E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -11.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1285 Biowin2 (Non-Linear Model) : 0.9288 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3674 (weeks-months) Biowin4 (Primary Survey Model) : 3.6805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0590 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0276 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): 1.88E-008 Pa (1.41E-010 mm Hg) Log Koa (Koawin est ): 14.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 160 Octanol/air (Koa) model: 129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.4811 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.434 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.417E+005 Log Koc: 5.534 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 = 1.991 (BCF = 98) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.433E+009 hours (3.514E+008 days) Half-Life from Model Lake : 9.2E+010 hours (3.833E+009 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.0105 2.62 1000 Water 12.2 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.884 8.1e+003 0 Persistence Time: 1.72e+003 hr
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