- Double-bond stereo
- 4 of 6 defined stereocentres
(1R,3Z,5S,7S,9R,10R,12E)-9,10-Dihydroxy-3,12-bis[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,5,7-trimethyl-8-oxatetracyclo[7.4.0.0~2,7~.0~5,10~]tridecane-4,6,11,13-tetrone
O=C4\C(=C(/O)\C=C\C=C\C)C3[C@@]1(C(=O)\C(=C(/O)\C=C\C=C\C)C(=O)[C@]2(O)[C@@]4(C(=O)[C@]3(O[C@]12O)C)C)C
InChI=1S/C27H28O9/c1-6-8-10-12-14(28)16-18-23(3)20(31)17(15(29)13-11-9-7-2)21(32)26(34)24(4,19(16)30)22(33)25(18,5)36-27(23,26)35/h6-13,18,28-29,34-35H,1-5H3/b8-6+,9-7+,12-10+,13-11+,16-14-,17-15+/t18?,23-,24+,25+,26?,27-/m1/s1
CSTGOVWGIPVURM-MCVYMVFASA-N
CSID:9930262, http://www.chemspider.com/Chemical-Structure.9930262.html (accessed 22:44, Apr 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 716.54 (Adapted Stein & Brown method) Melting Pt (deg C): 313.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-022 (Modified Grain method) Subcooled liquid VP: 8.28E-019 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): 1.087 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4039 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 : 1.52E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.837E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -18.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1942 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8594 (months ) Biowin4 (Primary Survey Model) : 3.0626 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4318 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9764 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): 1.1E-016 Pa (8.28E-019 mm Hg) Log Koa (Koawin est ): 21.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+010 Octanol/air (Koa) model: 8.45E+008 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 = 495.0979 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 508.0179 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 15.555 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 15.159 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.212500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 8.349999 E-17 cm3/molecule-sec [Trans-] Half-Life = 228.803 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 197.633 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 : 489.9 Log Koc: 2.690 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 = 1.861 (BCF = 72.69) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 1.52E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.583E+016 hours (3.576E+015 days) Half-Life from Model Lake : 9.363E+017 hours (3.901E+016 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.0126 0.456 1000 Water 14.5 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 0.811 1.3e+004 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight