9-[3-(Diethylamino)propoxy]-3H-benzo[f]chromen-3-one
CCN(CC)CCCOc1ccc2ccc3c(c2c1)ccc(=O)o3
InChI=1S/C20H23NO3/c1-3-21(4-2)12-5-13-23-16-8-6-15-7-10-19-17(18(15)14-16)9-11-20(22)24-19/h6-11,14H,3-5,12-13H2,1-2H3
AQYHHYZOJWCNND-UHFFFAOYSA-N
CSID:111138, http://www.chemspider.com/Chemical-Structure.111138.html (accessed 14:57, Mar 29, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.59 (Adapted Stein & Brown method) Melting Pt (deg C): 182.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-009 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 38.24 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1581 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.225E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -8.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6935 Biowin2 (Non-Linear Model) : 0.9236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3073 (weeks-months) Biowin4 (Primary Survey Model) : 3.3963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4995 Biowin6 (MITI Non-Linear Model): 0.2506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5423 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): 1.69E-005 Pa (1.27E-007 mm Hg) Log Koa (Koawin est ): 12.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.177 Octanol/air (Koa) model: 0.845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.865 Mackay model : 0.934 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.2910 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.339E+004 Log Koc: 4.524 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 = 2.334 (BCF = 215.8) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 6.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.709E+007 hours (7.121E+005 days) Half-Life from Model Lake : 1.864E+008 hours (7.768E+006 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.00398 1.34 1000 Water 11.4 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.35 8.1e+003 0 Persistence Time: 1.79e+003 hr
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