Try beta.chemspider
- 3 of 3 defined stereocentres
N-{(2S)-2-[(7-Methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-yl)oxy]propanoyl}-L-isoleucine
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)Oc1cc(cc2c1c3c(c(=O)o2)CCC3)C
InChI=1S/C22H27NO6/c1-5-12(3)19(21(25)26)23-20(24)13(4)28-16-9-11(2)10-17-18(16)14-7-6-8-15(14)22(27)29-17/h9-10,12-13,19H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t12-,13-,19-/m0/s1
PVLOUJCJHGPYTH-JMERFSKESA-N
CSID:1382950, http://www.chemspider.com/Chemical-Structure.1382950.html (accessed 00:10, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.46 (Adapted Stein & Brown method) Melting Pt (deg C): 264.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-014 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 0.8747 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.677E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -13.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2000 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6296 (weeks-months) Biowin4 (Primary Survey Model) : 4.0971 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3803 Biowin6 (MITI Non-Linear Model): 0.1383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8281 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): 5.24E-009 Pa (3.93E-011 mm Hg) Log Koa (Koawin est ): 17.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 573 Octanol/air (Koa) model: 8.79E+004 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 = 194.1254 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.661 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 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 : 1271 Log Koc: 3.104 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: 4.14 (estimated) Volatilization from Water: Henry LC: 9.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+012 hours (5.189E+010 days) Half-Life from Model Lake : 1.359E+013 hours (5.661E+011 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.000222 0.0253 1000 Water 12 900 1000 Soil 84.1 1.8e+003 1000 Sediment 3.91 8.1e+003 0 Persistence Time: 1.67e+003 hr
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