- 1 of 1 defined stereocentres
2-[(Isopropylideneamino)oxy]ethyl (2R)-2-{4-[(6-chloro-2-quinoxalinyl)oxy]phenoxy}propanoate
C[C@H](C(=O)OCCON=C(C)C)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl
InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1
FROBCXTULYFHEJ-OAHLLOKOSA-N
CSID:16736385, http://www.chemspider.com/Chemical-Structure.16736385.html (accessed 19:53, Nov 30, 2023)
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) = 4.59 Log Kow (Exper. database match) = 4.60 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.91 (Adapted Stein & Brown method) Melting Pt (deg C): 227.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-009 (Modified Grain method) MP (exp database): 66.3 deg C VP (exp database): 3.30E-12 mm Hg at 25 deg C Subcooled liquid VP: 8.45E-012 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): 0.192 log Kow used: 4.60 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.63 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.057285 mg/L Wat Sol (Exper. database match) = 0.63 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-012 atm-m3/mole Group Method: Incomplete Exper Database: 3.06E-12 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.989E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (exp database) Log Kaw used: -9.903 (exp database) Log Koa (KOAWIN v1.10 estimate): 14.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7918 Biowin2 (Non-Linear Model) : 0.9632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0356 (months ) Biowin4 (Primary Survey Model) : 3.4252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2471 Biowin6 (MITI Non-Linear Model): 0.0256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1543 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): 1.13E-009 Pa (8.45E-012 mm Hg) Log Koa (Koawin est ): 14.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+003 Octanol/air (Koa) model: 78.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1592 E-12 cm3/molecule-sec Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.402 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.701E+004 Log Koc: 4.987 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 = 2.842 (BCF = 695) log Kow used: 4.60 (expkow database) Volatilization from Water: Henry LC: 3.06E-012 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.031E+008 hours (1.68E+007 days) Half-Life from Model Lake : 4.398E+009 hours (1.832E+008 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 8.47e-005 8.8 1000 Water 7.44 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.26 1.3e+004 0 Persistence Time: 3.15e+003 hr
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