- Double-bond stereo
- 2 of 2 defined stereocentres
(5Z,14E)-9-Oxoprosta-5,14-dien-1-oic acid
CCCCC/C=C/C[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChI=1S/C20H32O3/c1-2-3-4-5-6-9-12-17-15-16-19(21)18(17)13-10-7-8-11-14-20(22)23/h6-7,9-10,17-18H,2-5,8,11-16H2,1H3,(H,22,23)/b9-6+,10-7-/t17-,18+/m0/s1
NWFUQBWWNMLSID-OZVPIJNCSA-N
CSID:4948176, http://www.chemspider.com/Chemical-Structure.4948176.html (accessed 00:25, Apr 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.87 (Adapted Stein & Brown method) Melting Pt (deg C): 170.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-008 (Modified Grain method) Subcooled liquid VP: 6.22E-007 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): 0.1201 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45803 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 : 1.17E-008 atm-m3/mole Group Method: 1.44E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.776E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -6.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7829 Biowin2 (Non-Linear Model) : 0.6205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1314 (weeks ) Biowin4 (Primary Survey Model) : 4.0178 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5919 Biowin6 (MITI Non-Linear Model): 0.3670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0124 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): 8.29E-005 Pa (6.22E-007 mm Hg) Log Koa (Koawin est ): 12.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0362 Octanol/air (Koa) model: 0.794 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.566 Mackay model : 0.743 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.9794 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 154.1794 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.924 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.655 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3561 Log Koc: 3.552 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: 6.19 (estimated) Volatilization from Water: Henry LC: 1.44E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.279E+006 hours (3.033E+005 days) Half-Life from Model Lake : 7.94E+007 hours (3.308E+006 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.00336 0.673 1000 Water 5.3 360 1000 Soil 45.7 720 1000 Sediment 49 3.24e+003 0 Persistence Time: 1.34e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight