Try beta.chemspider
(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl 3,4-dimethoxybenzoate
COc1ccc(cc1OC)C(=O)OCc2cc3c(c(c2)Cl)OCCO3
InChI=1S/C18H17ClO6/c1-21-14-4-3-12(9-15(14)22-2)18(20)25-10-11-7-13(19)17-16(8-11)23-5-6-24-17/h3-4,7-9H,5-6,10H2,1-2H3
CLOAUDZEOMXVBZ-UHFFFAOYSA-N
CSID:17004838, http://www.chemspider.com/Chemical-Structure.17004838.html (accessed 07:26, Apr 23, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.37 (Adapted Stein & Brown method) Melting Pt (deg C): 167.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-008 (Modified Grain method) Subcooled liquid VP: 1.5E-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): 40.29 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.104E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -9.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6135 Biowin2 (Non-Linear Model) : 0.9606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1414 (months ) Biowin4 (Primary Survey Model) : 3.6052 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5866 Biowin6 (MITI Non-Linear Model): 0.2772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0012 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): 0.0002 Pa (1.5E-006 mm Hg) Log Koa (Koawin est ): 11.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.015 Octanol/air (Koa) model: 0.192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.351 Mackay model : 0.545 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.1823 E-12 cm3/molecule-sec Half-Life = 0.461 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1334 Log Koc: 3.125 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.371E-001 L/mol-sec Kb Half-Life at pH 8: 33.836 days Kb Half-Life at pH 7: 338.363 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.185 (BCF = 15.33) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 8.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.27E+008 hours (5.29E+006 days) Half-Life from Model Lake : 1.385E+009 hours (5.771E+007 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 8.74e-005 11.1 1000 Water 15.3 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 2.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight