Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(1R,2R,6S,8S,9R,12Z)-2-[(2E,4E)-2,4-Hexadienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.0~2,7~]dodec-4-ene-3,10,11-trione
O=C1[C@]3(C(=O)\C(=C(/O)\C=C\C=C\C)[C@@H]([C@]1(O)C)C2[C@]3(C(=O)\C(=C(\O)[C@]2(O)C)C)C(=O)\C=C\C=C\C)C
InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(31)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-14,19-20,29,31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20?,25-,26-,27+,28+/m1/s1
VNCFIIWODJHVEC-YDODVXIASA-N
CSID:8181595, http://www.chemspider.com/Chemical-Structure.8181595.html (accessed 07:13, May 13, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 707.40 (Adapted Stein & Brown method) Melting Pt (deg C): 309.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-021 (Modified Grain method) Subcooled liquid VP: 1.73E-018 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): 0.2855 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3725 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 : 7.15E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.563E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -15.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3371 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0801 (months ) Biowin4 (Primary Survey Model) : 3.2257 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3754 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4250 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): 2.31E-016 Pa (1.73E-018 mm Hg) Log Koa (Koawin est ): 19.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+010 Octanol/air (Koa) model: 8.59E+006 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 = 520.8553 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 527.3153 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 14.786 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 14.604 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.236250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 12.804999 E-17 cm3/molecule-sec [Trans-] Half-Life = 134.865 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 128.875 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 : 8445 Log Koc: 3.927 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 = 2.385 (BCF = 242.6) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 7.15E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.825E+014 hours (7.603E+012 days) Half-Life from Model Lake : 1.991E+015 hours (8.294E+013 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.0113 0.404 1000 Water 13.3 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 4.09 1.3e+004 0 Persistence Time: 1.69e+003 hr
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