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2-Chloro-3-[(3-oxo-2-butanyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CC(C(=O)C)Oc1cc2c(cc1Cl)c3c(c(=O)o2)CCCC3
InChI=1S/C17H17ClO4/c1-9(19)10(2)21-16-8-15-13(7-14(16)18)11-5-3-4-6-12(11)17(20)22-15/h7-8,10H,3-6H2,1-2H3
BDWQJUWGXHDZNY-UHFFFAOYSA-N
CSID:2162698, http://www.chemspider.com/Chemical-Structure.2162698.html (accessed 00:52, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.79 (Adapted Stein & Brown method) Melting Pt (deg C): 169.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-008 (Modified Grain method) Subcooled liquid VP: 7.85E-007 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): 6.282 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.037 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.686E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -6.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7253 Biowin2 (Non-Linear Model) : 0.9099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3433 (weeks-months) Biowin4 (Primary Survey Model) : 3.5035 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4662 Biowin6 (MITI Non-Linear Model): 0.2269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6041 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): 0.000105 Pa (7.85E-007 mm Hg) Log Koa (Koawin est ): 10.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0287 Octanol/air (Koa) model: 0.00838 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.509 Mackay model : 0.696 Octanol/air (Koa) model: 0.401 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7194 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 650.4 Log Koc: 2.813 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 = 2.157 (BCF = 143.6) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 3.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.85E+005 hours (1.187E+004 days) Half-Life from Model Lake : 3.109E+006 hours (1.295E+005 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.00113 0.0255 1000 Water 17.6 900 1000 Soil 80.3 1.8e+003 1000 Sediment 2.1 8.1e+003 0 Persistence Time: 1.08e+003 hr
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