Try beta.chemspider
- 1 of 1 defined stereocentres
N-{[(3-Hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-aspartic acid
CCCCCCc1c(c2ccc(c(c2oc1=O)C)OCC(=O)N[C@@H](CC(=O)O)C(=O)O)C
InChI=1S/C23H29NO8/c1-4-5-6-7-8-16-13(2)15-9-10-18(14(3)21(15)32-23(16)30)31-12-19(25)24-17(22(28)29)11-20(26)27/h9-10,17H,4-8,11-12H2,1-3H3,(H,24,25)(H,26,27)(H,28,29)/t17-/m0/s1
DEQQLBLPCLYGMH-KRWDZBQOSA-N
CSID:17466438, http://www.chemspider.com/Chemical-Structure.17466438.html (accessed 01:35, May 14, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 701.55 (Adapted Stein & Brown method) Melting Pt (deg C): 306.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-016 (Modified Grain method) Subcooled liquid VP: 1.52E-013 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): 1.896 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.027 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.292E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -18.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3592 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1909 (weeks ) Biowin4 (Primary Survey Model) : 4.6853 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7627 Biowin6 (MITI Non-Linear Model): 0.5060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0318 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): 2.03E-011 Pa (1.52E-013 mm Hg) Log Koa (Koawin est ): 21.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+005 Octanol/air (Koa) model: 9.71E+008 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 = 90.0482 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.425 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 : 1.097E+004 Log Koc: 4.040 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: 3.41 (estimated) Volatilization from Water: Henry LC: 1.59E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.789E+016 hours (3.246E+015 days) Half-Life from Model Lake : 8.498E+017 hours (3.541E+016 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 3.84e-006 0.28 1000 Water 16.2 360 1000 Soil 83.2 720 1000 Sediment 0.601 3.24e+003 0 Persistence Time: 783 hr
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