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6-Chloro-7-methyl-2-(2-methylphenyl)-4H-chromen-4-one
Cc1ccccc1c2cc(=O)c3cc(c(cc3o2)C)Cl
InChI=1S/C17H13ClO2/c1-10-5-3-4-6-12(10)17-9-15(19)13-8-14(18)11(2)7-16(13)20-17/h3-9H,1-2H3
QAJOFUPMTZCQIO-UHFFFAOYSA-N
CSID:600155, http://www.chemspider.com/Chemical-Structure.600155.html (accessed 01:45, Apr 27, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.01 (Adapted Stein & Brown method) Melting Pt (deg C): 141.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-006 (Modified Grain method) Subcooled liquid VP: 1.72E-005 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): 7.063 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.015E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -6.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6225 Biowin2 (Non-Linear Model) : 0.3336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2056 (months ) Biowin4 (Primary Survey Model) : 3.2565 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3196 Biowin6 (MITI Non-Linear Model): 0.0814 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0553 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): 0.00229 Pa (1.72E-005 mm Hg) Log Koa (Koawin est ): 10.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00131 Octanol/air (Koa) model: 0.0123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0451 Mackay model : 0.0947 Octanol/air (Koa) model: 0.495 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.4726 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.618 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.0699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5477 Log Koc: 3.739 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 = 2.296 (BCF = 197.7) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 3.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.605E+005 hours (1.085E+004 days) Half-Life from Model Lake : 2.841E+006 hours (1.184E+005 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.0139 1.92 1000 Water 9.92 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 2.27 1.3e+004 0 Persistence Time: 2.43e+003 hr
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