Try beta.chemspider
2-(4-Chlorophenyl)-2-oxoethyl 4-isopropoxy-3-methoxybenzoate
CC(C)Oc1ccc(cc1OC)C(=O)OCC(=O)c2ccc(cc2)Cl
InChI=1S/C19H19ClO5/c1-12(2)25-17-9-6-14(10-18(17)23-3)19(22)24-11-16(21)13-4-7-15(20)8-5-13/h4-10,12H,11H2,1-3H3
PUXLCKHBEDGORV-UHFFFAOYSA-N
CSID:1816464, http://www.chemspider.com/Chemical-Structure.1816464.html (accessed 01:50, Jun 1, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.51 (Adapted Stein & Brown method) Melting Pt (deg C): 167.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 2.58 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-010 atm-m3/mole Group Method: 2.08E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.643E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -8.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8372 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1923 (months ) Biowin4 (Primary Survey Model) : 3.5199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5484 Biowin6 (MITI Non-Linear Model): 0.2663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4768 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 12.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 0.296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3825 E-12 cm3/molecule-sec Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.003 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1284 Log Koc: 3.109 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.266E-001 L/mol-sec Kb Half-Life at pH 8: 63.384 days Kb Half-Life at pH 7: 1.735 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.438 (BCF = 27.41) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 1.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.435E+006 hours (3.098E+005 days) Half-Life from Model Lake : 8.111E+007 hours (3.379E+006 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.00139 12 1000 Water 8.68 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.89 1.3e+004 0 Persistence Time: 2.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight