- Double-bond stereo
- 8 of 8 defined stereocentres
(1S,3R,4R,6Z,7R,8S,10R,11R,14S)-13-[(4E)-4-Hexenoyl]-3,10,12-trihydroxy-6-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0~3,8~.0~4,14~.0~7,11~]tetradec-12-e n-5-one
O=C4\C(=C(/O)\C=C\C=C\C)[C@@H]3[C@@]1(C(/O)=C(/C(=O)CC/C=C/C)[C@@H]5[C@@]2(O[C@@](O)([C@]3(O[C@]12O)C)[C@@]45C)C)C
InChI=1S/C28H34O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-11,13,19-20,29,32-34H,12,14H2,1-6H3/b9-7+,10-8+,13-11+,17-15-/t19-,20+,23-,24-,25+,26+,27-,28-/m1/s1
VXNANBMCYPZBSM-JROPHLCKSA-N
CSID:9751688, http://www.chemspider.com/Chemical-Structure.9751688.html (accessed 15:14, Apr 20, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.28 (Adapted Stein & Brown method) Melting Pt (deg C): 285.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-019 (Modified Grain method) Subcooled liquid VP: 1.11E-016 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): 0.0944 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.015E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -17.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7401 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6790 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9409 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3586 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6252 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): 1.48E-014 Pa (1.11E-016 mm Hg) Log Koa (Koawin est ): 22.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+008 Octanol/air (Koa) model: 3.72E+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 = 429.5946 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 443.6546 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 17.926 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 17.358 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 19.971251 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.540001 E-17 cm3/molecule-sec [Trans-] Half-Life = 82.631 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 59.921 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 : 27.11 Log Koc: 1.433 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 = 2.807 (BCF = 640.6) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 5.73E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.282E+016 hours (9.506E+014 days) Half-Life from Model Lake : 2.489E+017 hours (1.037E+016 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.00108 0.417 1000 Water 4.09 4.32e+003 1000 Soil 88.9 8.64e+003 1000 Sediment 7.02 3.89e+004 0 Persistence Time: 7.17e+003 hr
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