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2-[(6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(cyclohexylmethyl)acetamide
Cc1cc(=O)oc2c1cc(c(c2)OCC(=O)NCC3CCCCC3)Cl
InChI=1S/C19H22ClNO4/c1-12-7-19(23)25-16-9-17(15(20)8-14(12)16)24-11-18(22)21-10-13-5-3-2-4-6-13/h7-9,13H,2-6,10-11H2,1H3,(H,21,22)
TWTJQRHHZKZEEK-UHFFFAOYSA-N
CSID:1747299, http://www.chemspider.com/Chemical-Structure.1747299.html (accessed 15:46, Apr 23, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.32 (Adapted Stein & Brown method) Melting Pt (deg C): 233.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 0.726 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.122E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -9.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9081 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2164 (months ) Biowin4 (Primary Survey Model) : 3.6690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5344 Biowin6 (MITI Non-Linear Model): 0.2072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6368 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): 2.56E-007 Pa (1.92E-009 mm Hg) Log Koa (Koawin est ): 14.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 69.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.7973 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.077 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.348E+004 Log Koc: 4.130 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 = 2.769 (BCF = 587.2) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 2.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.106E+008 hours (1.711E+007 days) Half-Life from Model Lake : 4.479E+009 hours (1.866E+008 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0068 1.36 1000 Water 8.49 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 8.38 1.3e+004 0 Persistence Time: 2.72e+003 hr
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