Try beta.chemspider
- 1 of 1 defined stereocentres
Methyl (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
C[C@H](C(=O)OC)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl
InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3/t10-/m1/s1
BACHBFVBHLGWSL-SNVBAGLBSA-N
CSID:137509, http://www.chemspider.com/Chemical-Structure.137509.html (accessed 17:43, May 16, 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) = 4.54 Log Kow (Exper. database match) = 4.62 Exper. Ref: Krawchuk,BP & Webster,GRB (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.74 (Adapted Stein & Brown method) Melting Pt (deg C): 143.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-006 (Modified Grain method) MP (exp database): 40 deg C BP (exp database): 175-177 @ 0.1 mm Hg deg C VP (exp database): 3.50E-06 mm Hg at 25 deg C Subcooled liquid VP: 4.93E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.7937 log Kow used: 4.62 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.8 mg/L (25 deg C) Exper. Ref: USDA PEST PROP DATABASE Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4748 mg/L Wat Sol (Exper. database match) = 0.80 Exper. Ref: USDA PEST PROP DATABASE ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-008 atm-m3/mole Group Method: Incomplete Exper Database: 3.82E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.903E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (exp database) Log Kaw used: -5.806 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6583 Biowin2 (Non-Linear Model) : 0.9375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0559 (months ) Biowin4 (Primary Survey Model) : 3.4080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4513 Biowin6 (MITI Non-Linear Model): 0.1311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4336 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): 0.000657 Pa (4.93E-006 mm Hg) Log Koa (Koawin est ): 10.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00456 Octanol/air (Koa) model: 0.00655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.142 Mackay model : 0.267 Octanol/air (Koa) model: 0.344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.9794 E-12 cm3/molecule-sec Half-Life = 0.564 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4039 Log Koc: 3.606 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: 63.341 days Kb Half-Life at pH 7: 1.734 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.857 (BCF = 720.1) log Kow used: 4.62 (expkow database) Volatilization from Water: Henry LC: 3.82E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.831E+004 hours (1180 days) Half-Life from Model Lake : 3.09E+005 hours (1.288E+004 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.102 13.5 1000 Water 8.79 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 2.54e+003 hr
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