- Double-bond stereo
- 5 of 5 defined stereocentres
5-[(1S,2R,6R)-2-Hydroxy-5-oxo-4-{[(2E,4R,6S)-4,6,8-trimethyl-2,7-nonadienoyl]amino}-7-oxabicyclo[4.1.0]hept-3-en-2-yl]pentanoic acid
CC(CC(C)C=C(C)C)C=CC(=O)NC1=CC(C2C(C1=O)O2)(CCCCC(=O)O)O
InChI=1S/C23H33NO6/c1-14(2)11-16(4)12-15(3)8-9-18(25)24-17-13-23(29,10-6-5-7-19(26)27)22-21(30-22)20(17)28/h8-9,11,13,15-16,21-22,29H,5-7,10,12H2,1-4H3,(H,24,25)(H,26,27)/b9-8+/t15-,16+,21-,22-,23+/m0/s1
PZLHSEIQCKXDHC-HZBVNZADSA-N
CSID:9190480, http://www.chemspider.com/Chemical-Structure.9190480.html (accessed 02:12, Apr 19, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.10 (Adapted Stein & Brown method) Melting Pt (deg C): 261.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-016 (Modified Grain method) Subcooled liquid VP: 1.09E-013 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): 0.06179 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1210 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Vinyl/Allyl Ketones-acid Acrylamides-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.537E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -18.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3062 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3392 (weeks-months) Biowin4 (Primary Survey Model) : 3.6481 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1557 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2636 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): 1.45E-011 Pa (1.09E-013 mm Hg) Log Koa (Koawin est ): 23.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+005 Octanol/air (Koa) model: 6.78E+010 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 = 178.2972 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 180.9572 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.720 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.709 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 43.743752 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 44.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.629 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.621 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 22.74 Log Koc: 1.357 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.984E-004 L/mol-sec Ka Half-Life at pH 7: 1106.986 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 2.03E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.907E+016 hours (2.461E+015 days) Half-Life from Model Lake : 6.444E+017 hours (2.685E+016 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 1.56e-006 0.438 1000 Water 6.22 900 1000 Soil 63.6 1.8e+003 1000 Sediment 30.2 8.1e+003 0 Persistence Time: 2.59e+003 hr
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