- Double-bond stereo
- 4 of 5 defined stereocentres
Methyl 7-{(1S,2S,3S)-3-hydroxy-2-[(1Z,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}-4,5-heptadienoate
COC(=O)CCC=C=CC[C@H]1[C@@H]([C@H](CC1=O)O)/C=C\[C@H](COc2ccccc2)O
InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13-/t2?,17-,19+,20+,22+/m1/s1
PTOJVMZPWPAXER-IYVQAKMESA-N
CSID:4940006, http://www.chemspider.com/Chemical-Structure.4940006.html (accessed 02:22, Sep 22, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.58 (Adapted Stein & Brown method) Melting Pt (deg C): 225.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-014 (Modified Grain method) Subcooled liquid VP: 5.49E-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): 8.792 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.26E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.301E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -12.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3154 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7157 (weeks-months) Biowin4 (Primary Survey Model) : 3.8176 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7700 Biowin6 (MITI Non-Linear Model): 0.4441 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3634 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): 7.32E-010 Pa (5.49E-012 mm Hg) Log Koa (Koawin est ): 15.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E+003 Octanol/air (Koa) model: 1.06E+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 = 184.6707 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 192.2707 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.668 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.633750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.633751 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.017 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.333 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 : 36.91 Log Koc: 1.567 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.145E-002 L/mol-sec Kb Half-Life at pH 8: 155.913 days Kb Half-Life at pH 7: 4.269 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.939 (BCF = 8.695) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 5.26E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.228E+011 hours (9.281E+009 days) Half-Life from Model Lake : 2.43E+012 hours (1.013E+011 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.0077 0.823 1000 Water 14.3 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.305 8.1e+003 0 Persistence Time: 1.54e+003 hr
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