Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
(5E,11alpha,12xi,15R)-16,16-Difluoro-11,15-dihydroxy-9-oxoprost-5-en-1-oic acid
FC(F)([C@H](O)CCC1[C@H](C(=O)C[C@H]1O)C/C=C/CCCC(=O)O)CCCC
InChI=1S/C20H32F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-15,17-18,24-25H,2-3,5,7-13H2,1H3,(H,26,27)/b6-4+/t14-,15?,17-,18-/m1/s1
HKFMTFQDGDECRS-DTVCFNBASA-N
CSID:8397486, http://www.chemspider.com/Chemical-Structure.8397486.html (accessed 00:39, Apr 27, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.02 (Adapted Stein & Brown method) Melting Pt (deg C): 213.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-013 (Modified Grain method) Subcooled liquid VP: 5.18E-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): 2.223 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.417 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-014 atm-m3/mole Group Method: 1.41E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.181E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -11.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8831 Biowin2 (Non-Linear Model) : 0.5026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0846 (weeks ) Biowin4 (Primary Survey Model) : 4.0223 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7380 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0843 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): 6.91E-009 Pa (5.18E-011 mm Hg) Log Koa (Koawin est ): 15.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 434 Octanol/air (Koa) model: 1.38E+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 = 100.1243 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 107.7243 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.282 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.191 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 : 21.43 Log Koc: 1.331 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: 4.21 (estimated) Volatilization from Water: Henry LC: 7.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.643E+010 hours (6.847E+008 days) Half-Life from Model Lake : 1.793E+011 hours (7.47E+009 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.0225 1.16 1000 Water 16.9 360 1000 Soil 79.6 720 1000 Sediment 3.41 3.24e+003 0 Persistence Time: 711 hr
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