Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
N-[(13E,15S)-15-Hydroxy-1,9-dioxoprost-13-en-1-yl]aspartic acid
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NC(CC(=O)O)C(=O)O)O
InChI=1S/C24H39NO7/c1-2-3-6-9-18(26)14-12-17-13-15-21(27)19(17)10-7-4-5-8-11-22(28)25-20(24(31)32)16-23(29)30/h12,14,17-20,26H,2-11,13,15-16H2,1H3,(H,25,28)(H,29,30)(H,31,32)/b14-12+/t17-,18-,19+,20?/m0/s1
UCQAWKBVOLUUHM-WRTMHMNESA-N
CSID:17462005, http://www.chemspider.com/Chemical-Structure.17462005.html (accessed 13:23, May 11, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.50 (Adapted Stein & Brown method) Melting Pt (deg C): 297.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-019 (Modified Grain method) Subcooled liquid VP: 3.71E-016 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): 5.31 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.844E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -20.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1611 Biowin2 (Non-Linear Model) : 0.9549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3076 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5462 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6499 Biowin6 (MITI Non-Linear Model): 0.3185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3687 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): 4.95E-014 Pa (3.71E-016 mm Hg) Log Koa (Koawin est ): 23.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06E+007 Octanol/air (Koa) model: 1.3E+011 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 = 110.0313 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 117.6313 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.167 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.091 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 : 1874 Log Koc: 3.273 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: 2.84 (estimated) Volatilization from Water: Henry LC: 3.19E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.909E+019 hours (1.629E+018 days) Half-Life from Model Lake : 4.264E+020 hours (1.777E+019 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 5.03e-006 1.11 1000 Water 19 208 1000 Soil 80.8 416 1000 Sediment 0.186 1.87e+003 0 Persistence Time: 461 hr
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