- Double-bond stereo
- 4 of 4 defined stereocentres
(2E,4E,6Z,8E,10E,12R,13R,14E,16S)-13-Hydroxy-N-[(2S)-1-hydroxy-2-propanyl]-2,10,12,14,16-pentamethyl-2,4,6,8,10,14-octadecahexaenamide
CC[C@H](C)/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)N[C@@H](C)CO)O
InChI=1S/C26H41NO3/c1-8-19(2)16-22(5)25(29)23(6)17-20(3)14-12-10-9-11-13-15-21(4)26(30)27-24(7)18-28/h9-17,19,23-25,28-29H,8,18H2,1-7H3,(H,27,30)/b10-9-,13-11+,14-12+,20-17+,21-15+,22-16+/t19-,23+,24-,25-/m0/s1
GDEZZTBHSFKRJN-CCICZWJZSA-N
CSID:4945149, http://www.chemspider.com/Chemical-Structure.4945149.html (accessed 01:32, Apr 20, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.40 (Adapted Stein & Brown method) Melting Pt (deg C): 236.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-015 (Modified Grain method) Subcooled liquid VP: 4.13E-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): 0.005022 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -9.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0773 Biowin2 (Non-Linear Model) : 0.8843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5464 (weeks-months) Biowin4 (Primary Survey Model) : 3.7124 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1207 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2964 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): 5.51E-011 Pa (4.13E-013 mm Hg) Log Koa (Koawin est ): 16.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E+004 Octanol/air (Koa) model: 6.92E+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 = 411.7821 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.702 Min Ozone Reaction: OVERALL Ozone Rate Constant = 79.169998 E-17 cm3/molecule-sec Half-Life = 0.014 Days (at 7E11 mol/cm3) Half-Life = 20.844 Min 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 : 1.428E+004 Log Koc: 4.155 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 = 4.429 (BCF = 2.683e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 3.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.007E+008 hours (1.253E+007 days) Half-Life from Model Lake : 3.28E+009 hours (1.367E+008 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00364 0.223 1000 Water 2.44 900 1000 Soil 30 1.8e+003 1000 Sediment 67.6 8.1e+003 0 Persistence Time: 2.91e+003 hr
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