- 1 of 2 defined stereocentres
Tetrahydro-2-furanylmethyl (2R)-2-{4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy}propanoate
C[C@H](C(=O)OCC1CCCO1)Oc2ccc(cc2)Oc3cnc4cc(ccc4n3)Cl
InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3/t14-,18?/m1/s1
BBKDWPHJZANJGB-IKJXHCRLSA-N
CSID:11677262, http://www.chemspider.com/Chemical-Structure.11677262.html (accessed 23:14, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.38 Log Kow (Exper. database match) = 4.32 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.07 (Adapted Stein & Brown method) Melting Pt (deg C): 224.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-009 (Modified Grain method) MP (exp database): 64 deg C VP (exp database): 5.93E-08 mm Hg at 25 deg C Subcooled liquid VP: 1.44E-007 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): 0.4138 log Kow used: 4.32 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0988 mg/L Wat Sol (Exper. database match) = 4.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-014 atm-m3/mole Group Method: Incomplete Exper Database: 5.63E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.518E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (exp database) Log Kaw used: -7.638 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4516 Biowin2 (Non-Linear Model) : 0.5125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0601 (months ) Biowin4 (Primary Survey Model) : 3.4371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3146 Biowin6 (MITI Non-Linear Model): 0.0392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5990 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): 1.92E-005 Pa (1.44E-007 mm Hg) Log Koa (Koawin est ): 11.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.156 Octanol/air (Koa) model: 0.223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.926 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.0389 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.672 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3489 Log Koc: 3.543 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.606E-001 L/mol-sec Kb Half-Life at pH 8: 30.788 days Kb Half-Life at pH 7: 307.880 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.626 (BCF = 423.1) log Kow used: 4.32 (expkow database) Volatilization from Water: Henry LC: 5.63E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.154E+006 hours (8.974E+004 days) Half-Life from Model Lake : 2.349E+007 hours (9.789E+005 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.0107 5.34 1000 Water 8.38 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.43 1.3e+004 0 Persistence Time: 2.85e+003 hr
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