- Double-bond stereo
- 6 of 6 defined stereocentres
(2E,4E,6E,8E)-10-({(1R,2S,3S,4R)-4-Hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]cyclohexyl}oxy)-10-oxo-2,4,6,8-decatetraenoic acid
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C
InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20-,23-,24+,25-,26+/m1/s1
XXVWUXWNPOXVQB-ZFSLZHKLSA-N
CSID:4483887, http://www.chemspider.com/Chemical-Structure.4483887.html (accessed 12:33, Nov 29, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.27 (Adapted Stein & Brown method) Melting Pt (deg C): 239.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-014 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 1.007 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Epoxides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-017 atm-m3/mole Group Method: 1.25E-022 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.546E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -15.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2874 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2446 (months ) Biowin4 (Primary Survey Model) : 3.4714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2014 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1041 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): 3.97E-010 Pa (2.98E-012 mm Hg) Log Koa (Koawin est ): 20.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E+003 Octanol/air (Koa) model: 2.65E+007 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 = 236.4269 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.619999 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 36.984 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 : 57.7 Log Koc: 1.761 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.203E-003 L/mol-sec Kb Half-Life at pH 8: 9.968 years Kb Half-Life at pH 7: 99.676 years Total Ka (acid-catalyzed) at 25 deg C : 1.143E-001 L/mol-sec Ka Half-Life at pH 7: 1.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 1.11E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.132E+014 hours (4.717E+012 days) Half-Life from Model Lake : 1.235E+015 hours (5.145E+013 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 2.24e-005 0.393 1000 Water 7.21 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 3.2e+003 hr
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