Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3alpha,13alpha,14beta,17alpha,20S,24Z)-3-Hydroxy-7,11-dioxolanosta-8,24-dien-26-oic acid
O=C3\C1=C(\C(=O)C[C@@H]2[C@@]1(CC[C@@H](O)C2(C)C)C)[C@@]4(C)CC[C@@H]([C@@H](C)CC/C=C(\C(=O)O)C)[C@]4(C)C3
InChI=1S/C30H44O5/c1-17(9-8-10-18(2)26(34)35)19-11-14-29(6)25-20(31)15-22-27(3,4)23(33)12-13-28(22,5)24(25)21(32)16-30(19,29)7/h10,17,19,22-23,33H,8-9,11-16H2,1-7H3,(H,34,35)/b18-10-/t17-,19-,22-,23+,28-,29+,30-/m0/s1
JLJNFBZVVNRVDF-QGWXFPHVSA-N
CSID:8132606, http://www.chemspider.com/Chemical-Structure.8132606.html (accessed 15:51, Jun 16, 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) = 7.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.03 (Adapted Stein & Brown method) Melting Pt (deg C): 258.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-016 (Modified Grain method) Subcooled liquid VP: 1.69E-013 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): 0.0017 log Kow used: 7.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.793E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.76 (KowWin est) Log Kaw used: -14.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0262 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7592 (months ) Biowin4 (Primary Survey Model) : 3.0053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3314 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3112 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): 2.25E-011 Pa (1.69E-013 mm Hg) Log Koa (Koawin est ): 22.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+005 Octanol/air (Koa) model: 5.82E+009 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 = 157.1992 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 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 : 2646 Log Koc: 3.423 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 = 1.000 (BCF = 10) log Kow used: 7.76 (estimated) Volatilization from Water: Henry LC: 5.93E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.174E+013 hours (9.057E+011 days) Half-Life from Model Lake : 2.371E+014 hours (9.88E+012 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00108 1.13 1000 Water 1.2 1.44e+003 1000 Soil 41.1 2.88e+003 1000 Sediment 57.7 1.3e+004 0 Persistence Time: 6.03e+003 hr
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