Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
Methyl (11alpha,13E,16R)-11,16-dihydroxy-9-oxo-17-propyl-17,20-cycloprost-13-en-1-oate
CCCC1(CCC1)[C@@H](C/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)OC)O)O
InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1
XRISENIKJUKIHD-LHQZMKCDSA-N
CSID:4470572, http://www.chemspider.com/Chemical-Structure.4470572.html (accessed 15:28, May 19, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.01 (Adapted Stein & Brown method) Melting Pt (deg C): 215.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-013 (Modified Grain method) Subcooled liquid VP: 2.89E-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): 0.08582 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9902 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.698E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -9.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8676 Biowin2 (Non-Linear Model) : 0.7934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5218 (weeks-months) Biowin4 (Primary Survey Model) : 3.5705 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8715 Biowin6 (MITI Non-Linear Model): 0.6977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0525 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): 3.85E-009 Pa (2.89E-011 mm Hg) Log Koa (Koawin est ): 14.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 779 Octanol/air (Koa) model: 191 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 = 111.4859 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 119.0859 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.151 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.078 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 : 272.5 Log Koc: 2.435 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 = 2.357 (BCF = 227.3) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 5.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.016E+008 hours (8.4E+006 days) Half-Life from Model Lake : 2.199E+009 hours (9.164E+007 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.0292 1.1 1000 Water 9.08 900 1000 Soil 54.1 1.8e+003 1000 Sediment 36.8 8.1e+003 0 Persistence Time: 1.68e+003 hr
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