Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-{[3-(6-Chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]amino}(phenyl)acetic acid
Cc1c2cc(c(cc2oc(=O)c1CCC(=O)N[C@@H](c3ccccc3)C(=O)O)O)Cl
InChI=1S/C21H18ClNO6/c1-11-13(21(28)29-17-10-16(24)15(22)9-14(11)17)7-8-18(25)23-19(20(26)27)12-5-3-2-4-6-12/h2-6,9-10,19,24H,7-8H2,1H3,(H,23,25)(H,26,27)/t19-/m0/s1
WABXCPBYQFBXNG-IBGZPJMESA-N
CSID:5029392, http://www.chemspider.com/Chemical-Structure.5029392.html (accessed 04:36, Apr 26, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.53 (Adapted Stein & Brown method) Melting Pt (deg C): 288.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-016 (Modified Grain method) Subcooled liquid VP: 8.88E-014 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): 23.43 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 963.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.98E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.429E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -18.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0681 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6026 (weeks-months) Biowin4 (Primary Survey Model) : 3.9470 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3440 Biowin6 (MITI Non-Linear Model): 0.0595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1391 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): 1.18E-011 Pa (8.88E-014 mm Hg) Log Koa (Koawin est ): 21.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E+005 Octanol/air (Koa) model: 9.44E+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 = 69.3266 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.851 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 Reaction With Nitrate Radicals May Be Important! 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 : 8946 Log Koc: 3.952 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: 3.04 (estimated) Volatilization from Water: Henry LC: 6.98E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.71E+017 hours (7.127E+015 days) Half-Life from Model Lake : 1.866E+018 hours (7.775E+016 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 1.13e-006 0.286 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.316 8.1e+003 0 Persistence Time: 1.79e+003 hr
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