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Methyl {7-[(2-chloro-2-propen-1-yl)oxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}acetate
Cc1c2ccc(c(c2oc(=O)c1CC(=O)OC)C)OCC(=C)Cl
InChI=1S/C17H17ClO5/c1-9(18)8-22-14-6-5-12-10(2)13(7-15(19)21-4)17(20)23-16(12)11(14)3/h5-6H,1,7-8H2,2-4H3
NLKDMNFBZMQLQB-UHFFFAOYSA-N
CSID:793451, http://www.chemspider.com/Chemical-Structure.793451.html (accessed 13:56, May 10, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.15 (Adapted Stein & Brown method) Melting Pt (deg C): 166.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-008 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 32.78 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.394E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -5.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4768 Biowin2 (Non-Linear Model) : 0.7509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5535 (weeks-months) Biowin4 (Primary Survey Model) : 3.7094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5251 Biowin6 (MITI Non-Linear Model): 0.1172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4270 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): 0.000153 Pa (1.15E-006 mm Hg) Log Koa (Koawin est ): 7.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0196 Octanol/air (Koa) model: 1.75E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.414 Mackay model : 0.61 Octanol/air (Koa) model: 0.0014 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.7058 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.872 Min Ozone Reaction: OVERALL Ozone Rate Constant = 60.710163 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.182 Min Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 195.4 Log Koc: 2.291 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 = 1.424 (BCF = 26.56) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 1.97E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5456 hours (227.3 days) Half-Life from Model Lake : 5.967E+004 hours (2486 days) Removal In Wastewater Treatment: Total removal: 4.11 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.014 0.284 1000 Water 21 900 1000 Soil 78.7 1.8e+003 1000 Sediment 0.285 8.1e+003 0 Persistence Time: 984 hr
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