- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-4-{2-[(1S,2S,5S)-6,6-Dimethyl-4-oxobicyclo[3.1.1]hept-2-yl]-3-hydroxy-5-(2-methyl-2-octanyl)phenoxy}-4-oxo-2-butenoic acid
CCCCCCC(C)(C)c1cc(c(c(c1)OC(=O)/C=C/C(=O)O)[C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)O
InChI=1S/C28H38O6/c1-6-7-8-9-12-27(2,3)17-13-22(30)26(23(14-17)34-25(33)11-10-24(31)32)18-15-21(29)20-16-19(18)28(20,4)5/h10-11,13-14,18-20,30H,6-9,12,15-16H2,1-5H3,(H,31,32)/b11-10+/t18-,19-,20+/m0/s1
GSTZHANFXAKPSE-MXTREEOPSA-N
CSID:8349550, http://www.chemspider.com/Chemical-Structure.8349550.html (accessed 23:39, 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) = 8.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.49 (Adapted Stein & Brown method) Melting Pt (deg C): 254.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-014 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.0009181 log Kow used: 8.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.26 (KowWin est) Log Kaw used: -14.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6883 Biowin2 (Non-Linear Model) : 0.6174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4971 (weeks-months) Biowin4 (Primary Survey Model) : 3.6944 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4867 Biowin6 (MITI Non-Linear Model): 0.0878 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9510 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): 1.44E-009 Pa (1.08E-011 mm Hg) Log Koa (Koawin est ): 22.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+003 Octanol/air (Koa) model: 7.8E+009 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 = 119.3814 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 120.3124 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.075 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.067 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (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 : 5.737E+004 Log Koc: 4.759 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.584E+000 L/mol-sec Kb Half-Life at pH 8: 3.104 days Kb Half-Life at pH 7: 31.044 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 8.26 (estimated) Volatilization from Water: Henry LC: 1.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.072E+012 hours (3.78E+011 days) Half-Life from Model Lake : 9.897E+013 hours (4.124E+012 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 6.65e-005 2.14 1000 Water 1.59 900 1000 Soil 40.2 1.8e+003 1000 Sediment 58.2 8.1e+003 0 Persistence Time: 4.09e+003 hr
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