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- Double-bond stereo
- 2 of 5 defined stereocentres
Methyl (2Z,5Z)-7-{(2R)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-2,5-heptadienoate
COC(=O)/C=C\C/C=C\CC1[C@H](C(CC1O)O)/C=C/[C@H](COc2cccc(c2)Cl)O
InChI=1S/C23H29ClO6/c1-29-23(28)10-5-3-2-4-9-19-20(22(27)14-21(19)26)12-11-17(25)15-30-18-8-6-7-16(24)13-18/h2,4-8,10-13,17,19-22,25-27H,3,9,14-15H2,1H3/b4-2-,10-5-,12-11+/t17-,19?,20-,21?,22?/m1/s1
FNAMRDZHKYQEBA-AOZJWXRTSA-N
CSID:4939550, http://www.chemspider.com/Chemical-Structure.4939550.html (accessed 14:48, Apr 26, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.53 (Adapted Stein & Brown method) Melting Pt (deg C): 239.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-015 (Modified Grain method) Subcooled liquid VP: 2.36E-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): 0.6625 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.893E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -11.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1394 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5890 (weeks-months) Biowin4 (Primary Survey Model) : 3.7464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6783 Biowin6 (MITI Non-Linear Model): 0.1248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2294 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): 3.15E-011 Pa (2.36E-013 mm Hg) Log Koa (Koawin est ): 15.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.53E+004 Octanol/air (Koa) model: 271 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 = 183.9893 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 201.8493 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.698 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.636 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 41.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.035 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.669 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1950 Log Koc: 3.290 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec Kb Half-Life at pH 8: 2.348 years Kb Half-Life at pH 7: 23.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.747 (BCF = 55.79) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 2.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.275E+009 hours (2.198E+008 days) Half-Life from Model Lake : 5.755E+010 hours (2.398E+009 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.0248 0.594 1000 Water 16.8 900 1000 Soil 79 1.8e+003 1000 Sediment 4.16 8.1e+003 0 Persistence Time: 1.11e+003 hr
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