Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(3E)-5-({(1S,2R,4R,4aS,5S,6S,8aR)-5-Acetyl-6-[(2R)-2-butanyl]-1-hydroxy-4,5-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl}oxy)-3-methyl-5-oxo-3-pentenoic acid
O=C(O)CC(=C\C(=O)O[C@@H]1C[C@@H](C)[C@@H]2[C@@](C(=O)C)([C@H](/C=C\[C@H]2[C@@H]1O)[C@H](C)CC)C)\C
InChI=1S/C24H36O6/c1-7-14(3)18-9-8-17-22(24(18,6)16(5)25)15(4)12-19(23(17)29)30-21(28)11-13(2)10-20(26)27/h8-9,11,14-15,17-19,22-23,29H,7,10,12H2,1-6H3,(H,26,27)/b13-11+/t14-,15-,17-,18-,19-,22+,23+,24+/m1/s1
FUTZVCABGNACKX-QKIFKDKCSA-N
CSID:8821162, http://www.chemspider.com/Chemical-Structure.8821162.html (accessed 23:39, May 18, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.41 (Adapted Stein & Brown method) Melting Pt (deg C): 222.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-013 (Modified Grain method) Subcooled liquid VP: 4.42E-011 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): 6.677 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.851E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -13.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7758 Biowin2 (Non-Linear Model) : 0.6684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7000 (weeks-months) Biowin4 (Primary Survey Model) : 3.8093 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4960 Biowin6 (MITI Non-Linear Model): 0.0330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0938 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): 5.89E-009 Pa (4.42E-011 mm Hg) Log Koa (Koawin est ): 17.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 509 Octanol/air (Koa) model: 1.29E+005 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 = 136.5341 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.004 Hrs 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 : 159 Log Koc: 2.201 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.556E-003 L/mol-sec Kb Half-Life at pH 8: 14.119 years Kb Half-Life at pH 7: 141.186 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 4.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.411E+012 hours (1.005E+011 days) Half-Life from Model Lake : 2.63E+013 hours (1.096E+012 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.000105 0.654 1000 Water 10.9 900 1000 Soil 86.3 1.8e+003 1000 Sediment 2.76 8.1e+003 0 Persistence Time: 1.89e+003 hr
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