Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
Methyl (11alpha,13E)-11,16-dihydroxy-9-oxo-17-(2-thienylmethyl)-17,20-cycloprost-13-en-1-oate
O=C(OC)CCCCCC[C@H]3C(=O)C[C@@H](O)[C@@H]3/C=C/CC(O)C1(CCC1)Cc2sccc2
InChI=1S/C26H38O5S/c1-31-25(30)13-5-3-2-4-10-20-21(23(28)17-22(20)27)11-6-12-24(29)26(14-8-15-26)18-19-9-7-16-32-19/h6-7,9,11,16,20-21,23-24,28-29H,2-5,8,10,12-15,17-18H2,1H3/b11-6+/t20-,21-,23-,24?/m1/s1
SSEXVLKEWKNCCL-JTPCQHDJSA-N
CSID:8315133, http://www.chemspider.com/Chemical-Structure.8315133.html (accessed 12:29, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.68 (Adapted Stein & Brown method) Melting Pt (deg C): 248.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-016 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 0.01342 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.497E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -11.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8965 Biowin2 (Non-Linear Model) : 0.7604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3275 (weeks-months) Biowin4 (Primary Survey Model) : 3.4239 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5804 Biowin6 (MITI Non-Linear Model): 0.2031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4330 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): 2.75E-011 Pa (2.06E-013 mm Hg) Log Koa (Koawin est ): 17.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+005 Octanol/air (Koa) model: 2.65E+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 = 133.5862 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 141.1862 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.961 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.909 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1747 Log Koc: 3.242 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.127 (BCF = 1339) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 1.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.626E+009 hours (3.594E+008 days) Half-Life from Model Lake : 9.41E+010 hours (3.921E+009 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0201 1.01 1000 Water 5.01 900 1000 Soil 39.6 1.8e+003 1000 Sediment 55.4 8.1e+003 0 Persistence Time: 2.28e+003 hr
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