Try beta.chemspider
- Charge
- 1 of 3 defined stereocentres
4-[({(2R)-2-[(3,4-Dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanoyl}amino)methyl]cyclohexanecarboxylate
Cc1c(c(=O)oc2c1ccc(c2)O[C@H](C)C(=O)NCC3CCC(CC3)C(=O)[O-])C
InChI=1S/C22H27NO6/c1-12-13(2)22(27)29-19-10-17(8-9-18(12)19)28-14(3)20(24)23-11-15-4-6-16(7-5-15)21(25)26/h8-10,14-16H,4-7,11H2,1-3H3,(H,23,24)(H,25,26)/p-1/t14-,15?,16?/m1/s1
UIEDXWDNSUSTHH-QQFBHYJXSA-M
CSID:1394071, http://www.chemspider.com/Chemical-Structure.1394071.html (accessed 00:27, Jul 7, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.51 (Adapted Stein & Brown method) Melting Pt (deg C): 267.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-014 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 16.34 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2821.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.946E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -12.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6661 Biowin2 (Non-Linear Model) : 0.7846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7539 (weeks ) Biowin4 (Primary Survey Model) : 4.0787 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2931 Biowin6 (MITI Non-Linear Model): 0.0281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6307 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): 3.64E-009 Pa (2.73E-011 mm Hg) Log Koa (Koawin est ): 15.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 824 Octanol/air (Koa) model: 851 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 = 285.5594 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.969 Min Ozone Reaction: OVERALL Ozone Rate Constant = 38.272499 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.118 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 : 289.3 Log Koc: 2.461 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: 2.65 (estimated) Volatilization from Water: Henry LC: 3.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.724E+011 hours (1.552E+010 days) Half-Life from Model Lake : 4.063E+012 hours (1.693E+011 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.00315 0.399 1000 Water 18.6 360 1000 Soil 81.2 720 1000 Sediment 0.166 3.24e+003 0 Persistence Time: 724 hr
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