- Double-bond stereo
- 5 of 5 defined stereocentres
(2Z,4S,4aR,5aR,9Z,9aS,9bR)-4,4a,8-Trihydroxy-2,9-bis[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-4,5a,7,9b-tetramethyl-3,4,4a,9,9a,9b-hexahydrodibenzo[b,d]furan-1,6(2H,5aH)-dione
C/C=C/C=C/C(=C/1\C[C@]([C@]2([C@@](C1=O)([C@@H]3/C(=C(\C=C\C=C\C)/O)/C(=C(C(=O)[C@@]3(O2)C)C)O)C)O)(C)O)/O
InChI=1S/C28H34O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-14,22,29-31,34-35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-17-,20-19+/t22-,25-,26+,27+,28-/m0/s1
AJYDWIULPHVWEI-QPOMHGLYSA-N
CSID:17262981, http://www.chemspider.com/Chemical-Structure.17262981.html (accessed 07:33, Sep 25, 2023)
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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.54 (Adapted Stein & Brown method) Melting Pt (deg C): 316.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-022 (Modified Grain method) Subcooled liquid VP: 5.53E-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): 3.706 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93241 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 : 3.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.204E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -14.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1338 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2719 (weeks-months) Biowin4 (Primary Survey Model) : 3.3870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3039 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9252 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): 7.37E-017 Pa (5.53E-019 mm Hg) Log Koa (Koawin est ): 17.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.07E+010 Octanol/air (Koa) model: 8.67E+004 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 = 660.4095 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 666.8696 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 11.661 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 11.548 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.321247 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.889999 E-17 cm3/molecule-sec [Trans-] Half-Life = 36.412 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 35.961 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 : 477.6 Log Koc: 2.679 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 = 1.369 (BCF = 23.41) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 3.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.856E+013 hours (1.607E+012 days) Half-Life from Model Lake : 4.207E+014 hours (1.753E+013 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0114 0.237 1000 Water 21.2 900 1000 Soil 78.5 1.8e+003 1000 Sediment 0.25 8.1e+003 0 Persistence Time: 988 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight