Try beta.chemspider
- Double-bond stereo
- 3 of 5 defined stereocentres
4-({[(13E,15S)-15-Hydroxy-1,9-dioxoprost-13-en-1-yl]amino}methyl)cyclohexanecarboxylic acid
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC2CCC(CC2)C(=O)O)O
InChI=1S/C28H47NO5/c1-2-3-6-9-24(30)18-16-22-17-19-26(31)25(22)10-7-4-5-8-11-27(32)29-20-21-12-14-23(15-13-21)28(33)34/h16,18,21-25,30H,2-15,17,19-20H2,1H3,(H,29,32)(H,33,34)/b18-16+/t21?,22-,23?,24-,25+/m0/s1
UCZUVQLUSGALCV-OICRRXMMSA-N
CSID:17465363, http://www.chemspider.com/Chemical-Structure.17465363.html (accessed 15:57, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.87 (Adapted Stein & Brown method) Melting Pt (deg C): 290.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-018 (Modified Grain method) Subcooled liquid VP: 1.18E-015 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): 0.007148 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.188 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 : 3.91E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.178E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -16.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0770 Biowin2 (Non-Linear Model) : 0.8878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8898 (weeks ) Biowin4 (Primary Survey Model) : 4.1258 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5515 Biowin6 (MITI Non-Linear Model): 0.1413 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7907 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): 1.57E-013 Pa (1.18E-015 mm Hg) Log Koa (Koawin est ): 22.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+007 Octanol/air (Koa) model: 1.61E+010 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 = 117.4859 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 125.0859 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.092 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.026 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 : 7771 Log Koc: 3.890 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 = 1.750 (BCF = 56.23) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 3.91E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.273E+015 hours (1.364E+014 days) Half-Life from Model Lake : 3.57E+016 hours (1.488E+015 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.00573 1.07 1000 Water 6.1 360 1000 Soil 48.3 720 1000 Sediment 45.6 3.24e+003 0 Persistence Time: 1.27e+003 hr
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