Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(4S,4aR,5S,7R,8R,8aS)-2,5,8-Trihydroxy-4-[(2Z)-3-hydroxy-2-propenoyl]-4,7-dimethyl-3-[(2R)-2-octanyl]-4a,5,6,7,8,8a-hexahydro-1(4H)-naphthalenone
CCCCCC[C@@H](C)C1=C(C(=O)[C@H]2[C@H]([C@]1(C)C(=O)/C=C\O)[C@H](C[C@H]([C@H]2O)C)O)O
InChI=1S/C23H36O6/c1-5-6-7-8-9-13(2)18-22(29)21(28)17-19(15(25)12-14(3)20(17)27)23(18,4)16(26)10-11-24/h10-11,13-15,17,19-20,24-25,27,29H,5-9,12H2,1-4H3/b11-10-/t13-,14-,15+,17+,19-,20-,23-/m1/s1
QURROFPXYUFYAZ-GFHGMWMXSA-N
CSID:4440358, http://www.chemspider.com/Chemical-Structure.4440358.html (accessed 20:33, Apr 26, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.74 (Adapted Stein & Brown method) Melting Pt (deg C): 255.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-017 (Modified Grain method) Subcooled liquid VP: 1.53E-014 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): 5.124 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030253 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 : 1.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.868E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -8.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1261 Biowin2 (Non-Linear Model) : 0.7095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9775 (weeks ) Biowin4 (Primary Survey Model) : 3.8473 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7368 Biowin6 (MITI Non-Linear Model): 0.1956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4926 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.04E-012 Pa (1.53E-014 mm Hg) Log Koa (Koawin est ): 11.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+006 Octanol/air (Koa) model: 0.083 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.869 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.2271 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 253.0671 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.955 Hrs (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 : 214.8 Log Koc: 2.332 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 = 1.756 (BCF = 56.96) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.057E+007 hours (4.403E+005 days) Half-Life from Model Lake : 1.153E+008 hours (4.803E+006 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.0959 0.996 1000 Water 24.6 360 1000 Soil 74.7 720 1000 Sediment 0.59 3.24e+003 0 Persistence Time: 472 hr
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