Try beta.chemspider
2,2'-{[(7-Methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]imino}diacetic acid
Cc1c2ccc(c(c2oc(=O)c1CC(=O)N(CC(=O)O)CC(=O)O)C)OC
InChI=1S/C18H19NO8/c1-9-11-4-5-13(26-3)10(2)17(11)27-18(25)12(9)6-14(20)19(7-15(21)22)8-16(23)24/h4-5H,6-8H2,1-3H3,(H,21,22)(H,23,24)
SRJGBCFAUYXUDU-UHFFFAOYSA-N
CSID:1386817, http://www.chemspider.com/Chemical-Structure.1386817.html (accessed 08:16, May 21, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.02 (Adapted Stein & Brown method) Melting Pt (deg C): 263.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.71E-014 (Modified Grain method) Subcooled liquid VP: 4.04E-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): 1112 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3515.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.336E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -18.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2842 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0475 (weeks ) Biowin4 (Primary Survey Model) : 4.5174 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8244 Biowin6 (MITI Non-Linear Model): 0.6060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3478 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.39E-009 Pa (4.04E-011 mm Hg) Log Koa (Koawin est ): 18.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 557 Octanol/air (Koa) model: 1.6E+006 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 = 87.6461 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.464 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 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 : 386.2 Log Koc: 2.587 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: 0.68 (estimated) Volatilization from Water: Henry LC: 1.8E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.318E+016 hours (2.633E+015 days) Half-Life from Model Lake : 6.893E+017 hours (2.872E+016 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.66e-008 0.28 1000 Water 36.7 360 1000 Soil 63.3 720 1000 Sediment 0.0701 3.24e+003 0 Persistence Time: 595 hr
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