Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-({[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}amino)(phenyl)acetate
CCc1cc(=O)oc2c1c(cc(c2)C)OCC(=O)N[C@H](c3ccccc3)C(=O)[O-]
InChI=1S/C22H21NO6/c1-3-14-11-19(25)29-17-10-13(2)9-16(20(14)17)28-12-18(24)23-21(22(26)27)15-7-5-4-6-8-15/h4-11,21H,3,12H2,1-2H3,(H,23,24)(H,26,27)/p-1/t21-/m1/s1
HLZDGQVMTFNNGF-OAQYLSRUSA-M
CSID:1411931, http://www.chemspider.com/Chemical-Structure.1411931.html (accessed 17:05, Jul 8, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.24 (Adapted Stein & Brown method) Melting Pt (deg C): 272.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-014 (Modified Grain method) Subcooled liquid VP: 1.26E-011 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): 53.6 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2450.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.281E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -13.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7970 Biowin2 (Non-Linear Model) : 0.9600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7893 (weeks ) Biowin4 (Primary Survey Model) : 4.0924 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3383 Biowin6 (MITI Non-Linear Model): 0.0640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1840 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): 1.68E-009 Pa (1.26E-011 mm Hg) Log Koa (Koawin est ): 15.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+003 Octanol/air (Koa) model: 352 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 = 327.5858 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.509 Min Ozone Reaction: OVERALL Ozone Rate Constant = 31.589998 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 52.239 Min 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 : 338.1 Log Koc: 2.529 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 2.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.544E+011 hours (2.31E+010 days) Half-Life from Model Lake : 6.048E+012 hours (2.52E+011 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.00481 0.412 1000 Water 22.8 360 1000 Soil 77.2 720 1000 Sediment 0.089 3.24e+003 0 Persistence Time: 671 hr
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