Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(11alpha,13E,15S,19R)-11,15,19-Trihydroxy-9-oxoprost-13-en-1-oic acid
C[C@H](CCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O)O
InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h11-12,14-17,19,21-22,24H,2-10,13H2,1H3,(H,25,26)/b12-11+/t14-,15+,16-,17-,19-/m1/s1
QVVXWHIDRKRPMO-VOSXNNSYSA-N
CSID:4446239, http://www.chemspider.com/Chemical-Structure.4446239.html (accessed 23:23, May 9, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.05 (Adapted Stein & Brown method) Melting Pt (deg C): 233.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-015 (Modified Grain method) Subcooled liquid VP: 6.68E-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): 154.5 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.208E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -13.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1269 Biowin2 (Non-Linear Model) : 0.7844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2025 (weeks ) Biowin4 (Primary Survey Model) : 4.0649 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8055 Biowin6 (MITI Non-Linear Model): 0.5989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7032 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): 8.91E-011 Pa (6.68E-013 mm Hg) Log Koa (Koawin est ): 15.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.37E+004 Octanol/air (Koa) model: 1.43E+003 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 = 118.2061 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 125.8061 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.086 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.020 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 : 13.49 Log Koc: 1.130 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 = 0.500 (BCF = 3.162) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 6.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.734E+012 hours (7.224E+010 days) Half-Life from Model Lake : 1.891E+013 hours (7.881E+011 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 0.0203 1.07 1000 Water 22.4 360 1000 Soil 77.5 720 1000 Sediment 0.0992 3.24e+003 0 Persistence Time: 652 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight