- Double-bond stereo
- 4 of 4 defined stereocentres
(3aR,4R,5R,6aS)-2-Oxo-4-[(1E)-3-oxo-1-octen-1-yl]hexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)c3ccccc3
InChI=1S/C22H26O5/c1-2-3-5-10-16(23)11-12-17-18-13-21(24)26-20(18)14-19(17)27-22(25)15-8-6-4-7-9-15/h4,6-9,11-12,17-20H,2-3,5,10,13-14H2,1H3/b12-11+/t17-,18-,19-,20+/m1/s1
OCWSJGXEQPXXSZ-QSQWMDCWSA-N
CSID:4952673, http://www.chemspider.com/Chemical-Structure.4952673.html (accessed 01:55, Mar 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.83 (Adapted Stein & Brown method) Melting Pt (deg C): 198.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-010 (Modified Grain method) Subcooled liquid VP: 4.17E-008 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): 6.197 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.837E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -8.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1629 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9588 (weeks ) Biowin4 (Primary Survey Model) : 4.0229 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7560 Biowin6 (MITI Non-Linear Model): 0.4769 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0063 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.56E-006 Pa (4.17E-008 mm Hg) Log Koa (Koawin est ): 11.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.54 Octanol/air (Koa) model: 0.163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 0.929 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.0270 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 76.8670 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.833 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.670 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5159 Log Koc: 3.713 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 = 1.893 (BCF = 78.13) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 8.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.307E+007 hours (5.447E+005 days) Half-Life from Model Lake : 1.426E+008 hours (5.942E+006 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.0376 3.41 1000 Water 17.2 360 1000 Soil 82.1 720 1000 Sediment 0.589 3.24e+003 0 Persistence Time: 727 hr
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