Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-1-{[(4,8,8-Trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-2-pyrrolidinecarboxylate
Cc1cc(=O)oc2c1c(cc3c2CCC(O3)(C)C)OCC(=O)N4CCC[C@H]4C(=O)[O-]
InChI=1S/C22H25NO7/c1-12-9-18(25)29-20-13-6-7-22(2,3)30-15(13)10-16(19(12)20)28-11-17(24)23-8-4-5-14(23)21(26)27/h9-10,14H,4-8,11H2,1-3H3,(H,26,27)/p-1/t14-/m0/s1
YVARRMRHNHPTMF-AWEZNQCLSA-M
CSID:10095241, http://www.chemspider.com/Chemical-Structure.10095241.html (accessed 15:36, May 16, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.28 (Adapted Stein & Brown method) Melting Pt (deg C): 259.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-013 (Modified Grain method) Subcooled liquid VP: 6.83E-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): 4.805 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.105E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -14.975 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1413 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3285 (weeks-months) Biowin4 (Primary Survey Model) : 4.0006 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6865 Biowin6 (MITI Non-Linear Model): 0.3479 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2954 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): 9.11E-009 Pa (6.83E-011 mm Hg) Log Koa (Koawin est ): 18.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 329 Octanol/air (Koa) model: 3.43E+005 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 = 265.9850 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.953 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 557.6 Log Koc: 2.746 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: 3.17 (estimated) Volatilization from Water: Henry LC: 2.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.608E+013 hours (1.92E+012 days) Half-Life from Model Lake : 5.026E+014 hours (2.094E+013 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 4.52e-006 0.653 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.411 8.1e+003 0 Persistence Time: 1.8e+003 hr
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