- Double-bond stereo
- 3 of 4 defined stereocentres
(5Z,11beta)-9,15-Dioxo-11,16-cycloprost-5-en-1-oic acid
CCCCC1[C@H]2CC(=O)[C@@H]([C@H]2CCC1=O)C/C=C\CCCC(=O)O
InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m1/s1
CGCZPIJMGKLVTQ-PAJBVNRRSA-N
CSID:4446170, http://www.chemspider.com/Chemical-Structure.4446170.html (accessed 16:35, Apr 18, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.70 (Adapted Stein & Brown method) Melting Pt (deg C): 200.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-009 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 11.94 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-012 atm-m3/mole Group Method: 7.73E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.118E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -10.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7831 Biowin2 (Non-Linear Model) : 0.4601 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0780 (weeks ) Biowin4 (Primary Survey Model) : 3.9754 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6014 Biowin6 (MITI Non-Linear Model): 0.2585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3256 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): 1.59E-005 Pa (1.19E-007 mm Hg) Log Koa (Koawin est ): 13.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.189 Octanol/air (Koa) model: 15.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.872 Mackay model : 0.938 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2532 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 118.8532 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.154 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.080 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): 0.905 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 326.1 Log Koc: 2.513 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: 3.75 (estimated) Volatilization from Water: Henry LC: 7.73E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.385E+011 hours (5.772E+009 days) Half-Life from Model Lake : 1.511E+012 hours (6.296E+010 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 1.46e-006 1.1 1000 Water 15.9 360 1000 Soil 82.9 720 1000 Sediment 1.19 3.24e+003 0 Persistence Time: 790 hr
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