Try beta.chemspider
- 1 of 1 defined stereocentres
N-{[(3,4,8,8-Tetramethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}-L-leucine
Cc1c(c(=O)oc2c1c(cc3c2CCC(O3)(C)C)OCC(=O)N[C@@H](CC(C)C)C(=O)O)C
InChI=1S/C24H31NO7/c1-12(2)9-16(22(27)28)25-19(26)11-30-18-10-17-15(7-8-24(5,6)32-17)21-20(18)13(3)14(4)23(29)31-21/h10,12,16H,7-9,11H2,1-6H3,(H,25,26)(H,27,28)/t16-/m0/s1
MPCYARBWROXLLB-INIZCTEOSA-N
CSID:17472015, http://www.chemspider.com/Chemical-Structure.17472015.html (accessed 21:19, Jul 1, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.97 (Adapted Stein & Brown method) Melting Pt (deg C): 281.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.31E-015 (Modified Grain method) Subcooled liquid VP: 4.3E-012 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): 0.08276 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.40E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.470E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -14.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1270 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2620 (weeks-months) Biowin4 (Primary Survey Model) : 3.9572 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4685 Biowin6 (MITI Non-Linear Model): 0.1398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4458 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): 5.73E-010 Pa (4.3E-012 mm Hg) Log Koa (Koawin est ): 19.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E+003 Octanol/air (Koa) model: 8.49E+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 = 266.6581 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.880 Min 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 : 1819 Log Koc: 3.260 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 = 0.750 (BCF = 5.623) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 7.4E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.67E+013 hours (6.958E+011 days) Half-Life from Model Lake : 1.822E+014 hours (7.591E+012 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.000182 0.235 1000 Water 8.12 900 1000 Soil 72.5 1.8e+003 1000 Sediment 19.4 8.1e+003 0 Persistence Time: 2.23e+003 hr
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