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4-Chloro-3,5-dimethylphenyl 3-(4-butoxy-3-ethoxyphenyl)propanoate
CCCCOc1ccc(cc1OCC)CCC(=O)Oc2cc(c(c(c2)C)Cl)C
InChI=1S/C23H29ClO4/c1-5-7-12-27-20-10-8-18(15-21(20)26-6-2)9-11-22(25)28-19-13-16(3)23(24)17(4)14-19/h8,10,13-15H,5-7,9,11-12H2,1-4H3
DTLZVROWOOIPFI-UHFFFAOYSA-N
CSID:12186692, http://www.chemspider.com/Chemical-Structure.12186692.html (accessed 16:30, Apr 28, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.25 (Adapted Stein & Brown method) Melting Pt (deg C): 188.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-009 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 0.002292 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00023675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.160E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -5.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0828 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1955 (months ) Biowin4 (Primary Survey Model) : 3.5449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5640 Biowin6 (MITI Non-Linear Model): 0.2660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7277 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): 2.44E-005 Pa (1.83E-007 mm Hg) Log Koa (Koawin est ): 12.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.123 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.816 Mackay model : 0.908 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.5177 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.493E+005 Log Koc: 5.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.228E+000 L/mol-sec Kb Half-Life at pH 8: 6.534 days Kb Half-Life at pH 7: 65.340 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.622 (BCF = 4.188e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 6.81E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.73E+004 hours (720.9 days) Half-Life from Model Lake : 1.889E+005 hours (7872 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.03 3.64 1000 Water 1.48 1.44e+003 1000 Soil 32.4 2.88e+003 1000 Sediment 66.1 1.3e+004 0 Persistence Time: 4.79e+003 hr
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