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2-Methyl-2-propanyl [(6-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
Cc1cc(=O)oc2c1cc(c(c2)OCC(=O)OC(C)(C)C)Cl
InChI=1S/C16H17ClO5/c1-9-5-14(18)21-12-7-13(11(17)6-10(9)12)20-8-15(19)22-16(2,3)4/h5-7H,8H2,1-4H3
XCXDXVXNMVSHKA-UHFFFAOYSA-N
CSID:747004, http://www.chemspider.com/Chemical-Structure.747004.html (accessed 14:21, Jun 14, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.69 (Adapted Stein & Brown method) Melting Pt (deg C): 160.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-008 (Modified Grain method) Subcooled liquid VP: 2.19E-006 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): 6.216 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.208E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -6.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7069 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2851 (weeks-months) Biowin4 (Primary Survey Model) : 3.5954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7761 Biowin6 (MITI Non-Linear Model): 0.5796 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0646 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): 0.000292 Pa (2.19E-006 mm Hg) Log Koa (Koawin est ): 9.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0103 Octanol/air (Koa) model: 0.00156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.271 Mackay model : 0.451 Octanol/air (Koa) model: 0.111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9068 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.299 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): 0.361 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 577.3 Log Koc: 2.761 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 = 2.140 (BCF = 138) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.88E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.612E+004 hours (2339 days) Half-Life from Model Lake : 6.124E+005 hours (2.552E+004 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.0493 1.54 1000 Water 16 900 1000 Soil 82.1 1.8e+003 1000 Sediment 1.82 8.1e+003 0 Persistence Time: 1.21e+003 hr
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