- Double-bond stereo
- 4 of 4 defined stereocentres
4-{(2R,5S,6E)-2-Hydroxy-5-methyl-7-[(2R,3S,4Z,6E,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxo-6-octen-1-yl}-2,6-piperidinedione
C[C@H]1/C=C\C=C\CC/C=C/C(=O)O[C@H]1/C(=C/[C@H](C)C(=O)C[C@@H](CC2CC(=O)NC(=O)C2)O)/C
InChI=1S/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31)/b6-4+,10-8-,11-9+,19-12+/t17-,18-,21+,26+/m0/s1
OYOKHBHOTQDIPM-BRHOHSSQSA-N
CSID:9844457, http://www.chemspider.com/Chemical-Structure.9844457.html (accessed 09:54, Nov 28, 2023)
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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 749.10 (Adapted Stein & Brown method) Melting Pt (deg C): 328.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-022 (Modified Grain method) Subcooled liquid VP: 2.38E-018 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): 79.84 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.29E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.515E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -14.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8694 Biowin2 (Non-Linear Model) : 0.7782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4657 (weeks-months) Biowin4 (Primary Survey Model) : 3.5238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1318 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6460 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): 3.17E-016 Pa (2.38E-018 mm Hg) Log Koa (Koawin est ): 16.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E+009 Octanol/air (Koa) model: 4.91E+003 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 = 300.7460 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.607 Min Ozone Reaction: OVERALL Ozone Rate Constant = 76.137497 E-17 cm3/molecule-sec Half-Life = 0.015 Days (at 7E11 mol/cm3) Half-Life = 21.674 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 : 1765 Log Koc: 3.247 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 = 0.403 (BCF = 2.528) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 3.29E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.807E+013 hours (1.586E+012 days) Half-Life from Model Lake : 4.153E+014 hours (1.73E+013 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0172 0.254 1000 Water 41.6 900 1000 Soil 58.3 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 698 hr
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