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N-(4-Chlorobenzyl)-2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
Cc1c2ccc(c(c2oc(=O)c1CC(=O)NCc3ccc(cc3)Cl)OC)OC
InChI=1S/C21H20ClNO5/c1-12-15-8-9-17(26-2)20(27-3)19(15)28-21(25)16(12)10-18(24)23-11-13-4-6-14(22)7-5-13/h4-9H,10-11H2,1-3H3,(H,23,24)
BBEUUTBZKPENMG-UHFFFAOYSA-N
CSID:2253287, http://www.chemspider.com/Chemical-Structure.2253287.html (accessed 23:10, Apr 25, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.95 (Adapted Stein & Brown method) Melting Pt (deg C): 254.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-013 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 7.042 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.416E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -13.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0220 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0743 (months ) Biowin4 (Primary Survey Model) : 3.6913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4279 Biowin6 (MITI Non-Linear Model): 0.0968 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3988 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 16.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 6.07E+003 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 = 70.0322 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.833 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 1.732E+004 Log Koc: 4.239 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 = 1.669 (BCF = 46.61) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.863E+011 hours (4.109E+010 days) Half-Life from Model Lake : 1.076E+013 hours (4.483E+011 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 6.37e-005 0.286 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.315 1.3e+004 0 Persistence Time: 2.7e+003 hr
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