4-[(Dibutylamino)methyl]-3-hydroxy-6H-benzo[c]chromen-6-one
CCCCN(CCCC)Cc1c(ccc2c1oc(=O)c3c2cccc3)O
InChI=1S/C22H27NO3/c1-3-5-13-23(14-6-4-2)15-19-20(24)12-11-17-16-9-7-8-10-18(16)22(25)26-21(17)19/h7-12,24H,3-6,13-15H2,1-2H3
UPWCSICUHDJSMO-UHFFFAOYSA-N
CSID:4607924, http://www.chemspider.com/Chemical-Structure.4607924.html (accessed 21:25, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.05 (Adapted Stein & Brown method) Melting Pt (deg C): 221.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-012 (Modified Grain method) Subcooled liquid VP: 1E-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): 4.533 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.023E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -10.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8809 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9565 (weeks ) Biowin4 (Primary Survey Model) : 3.8566 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2746 Biowin6 (MITI Non-Linear Model): 0.0854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2048 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): 1.33E-007 Pa (1E-009 mm Hg) Log Koa (Koawin est ): 14.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 70 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.6562 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.953 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.665E+005 Log Koc: 5.669 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 = 2.539 (BCF = 346.3) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.919E+008 hours (3.3E+007 days) Half-Life from Model Lake : 8.639E+009 hours (3.6E+008 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.0257 1.91 1000 Water 16.5 360 1000 Soil 80.2 720 1000 Sediment 3.32 3.24e+003 0 Persistence Time: 737 hr
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