4-Chloro-3,5-dimethylphenyl 3,4,5-triethoxybenzoate
CCOc1cc(cc(c1OCC)OCC)C(=O)Oc2cc(c(c(c2)C)Cl)C
InChI=1S/C21H25ClO5/c1-6-24-17-11-15(12-18(25-7-2)20(17)26-8-3)21(23)27-16-9-13(4)19(22)14(5)10-16/h9-12H,6-8H2,1-5H3
NCVJJOMAKHPTHL-UHFFFAOYSA-N
CSID:12125194, http://www.chemspider.com/Chemical-Structure.12125194.html (accessed 14:31, Apr 19, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.09 (Adapted Stein & Brown method) Melting Pt (deg C): 186.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-009 (Modified Grain method) Subcooled liquid VP: 3.47E-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): 0.04017 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005884 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.240E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -6.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0573 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9405 (months ) Biowin4 (Primary Survey Model) : 3.4388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7442 Biowin6 (MITI Non-Linear Model): 0.4552 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1463 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): 4.63E-005 Pa (3.47E-007 mm Hg) Log Koa (Koawin est ): 12.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0648 Octanol/air (Koa) model: 0.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.701 Mackay model : 0.838 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.2626 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.76E+004 Log Koc: 4.890 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.750E-001 L/mol-sec Kb Half-Life at pH 8: 16.888 days Kb Half-Life at pH 7: 168.882 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.742 (BCF = 5516) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 5.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.069E+005 hours (8619 days) Half-Life from Model Lake : 2.257E+006 hours (9.404E+004 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.0203 2.35 1000 Water 3.61 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 50.2 1.3e+004 0 Persistence Time: 3.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight