- Double-bond stereo
- 1 of 2 defined stereocentres
(1E)-3-Oxo-5-(3-pyridinyl)-1-penten-1-yl (1R)-4-(2H-cyclopenta[b]furan-5-yl)-3-oxo-4-phenylcyclohexanecarboxylate
c1ccc(cc1)C2(CC[C@H](CC2=O)C(=O)O/C=C/C(=O)CCc3cccnc3)C4=CC5=CCOC5=C4
InChI=1S/C30H27NO5/c32-26(9-8-21-5-4-14-31-20-21)12-16-36-29(34)23-10-13-30(28(33)18-23,24-6-2-1-3-7-24)25-17-22-11-15-35-27(22)19-25/h1-7,11-12,14,16-17,19-20,23H,8-10,13,15,18H2/b16-12+/t23-,30?/m1/s1
CJEUZKFPHFOWDE-HSDMXSSFSA-N
CSID:4943779, http://www.chemspider.com/Chemical-Structure.4943779.html (accessed 07:57, Mar 28, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.50 (Adapted Stein & Brown method) Melting Pt (deg C): 262.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-013 (Modified Grain method) Subcooled liquid VP: 4.99E-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): 9.949 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2491 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.025E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -14.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.934 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2030 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7425 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0919 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0843 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2710 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): 6.65E-009 Pa (4.99E-011 mm Hg) Log Koa (Koawin est ): 17.934 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 451 Octanol/air (Koa) model: 2.11E+005 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 = 380.7560 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 387.5959 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.226 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.869 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.275000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.362500 E-17 cm3/molecule-sec [Trans-] Half-Life = 312.841 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 307.737 Min (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 : 7.778E+004 Log Koc: 4.891 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.277E-001 L/mol-sec Kb Half-Life at pH 8: 62.818 days Kb Half-Life at pH 7: 1.720 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.253 (BCF = 179.1) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.522E+012 hours (2.717E+011 days) Half-Life from Model Lake : 7.115E+013 hours (2.964E+012 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 1.08e-005 0.597 1000 Water 4.23 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.18 3.89e+004 0 Persistence Time: 7.96e+003 hr
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