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(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylphenoxy)propanoate
Cc1cccc(c1)OC(C)C(=O)OCc2cc(cc3c2OCOC3)Cl
InChI=1S/C19H19ClO5/c1-12-4-3-5-17(6-12)25-13(2)19(21)23-10-15-8-16(20)7-14-9-22-11-24-18(14)15/h3-8,13H,9-11H2,1-2H3
BAPHZXHJMNVGNK-UHFFFAOYSA-N
CSID:3157536, http://www.chemspider.com/Chemical-Structure.3157536.html (accessed 23:23, Jun 15, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.66 (Adapted Stein & Brown method) Melting Pt (deg C): 170.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-008 (Modified Grain method) Subcooled liquid VP: 9.93E-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): 0.5073 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.927E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -8.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5377 Biowin2 (Non-Linear Model) : 0.8271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1313 (months ) Biowin4 (Primary Survey Model) : 3.4639 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3235 Biowin6 (MITI Non-Linear Model): 0.0955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6200 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): 0.000132 Pa (9.93E-007 mm Hg) Log Koa (Koawin est ): 13.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0227 Octanol/air (Koa) model: 2.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.45 Mackay model : 0.644 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.0463 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1438 Log Koc: 3.158 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.006E-001 L/mol-sec Kb Half-Life at pH 8: 20.025 days Kb Half-Life at pH 7: 200.254 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.915 (BCF = 821.8) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 1.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.371E+006 hours (3.905E+005 days) Half-Life from Model Lake : 1.022E+008 hours (4.26E+006 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.00102 3.29 1000 Water 7.25 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 11.1 1.3e+004 0 Persistence Time: 3.18e+003 hr
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