- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z)-7-{(1R,2R,3R)-2-[(1E,3R)-5-Ethoxy-3-hydroxy-4,4-dimethyl-1-penten-1-yl]-3-hydroxy-5-oxocyclopentyl}-5-heptenoic acid
O=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)C(C)(C)COCC)[C@H]1C\C=C/CCCC(=O)O
InChI=1S/C21H34O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(22)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-16,18-19,23-24H,4,6,8-10,13-14H2,1-3H3,(H,25,26)/b7-5-,12-11+/t15-,16-,18-,19-/m1/s1
UJFDLBWYYFZXDS-WFMZDECMSA-N
CSID:5293149, http://www.chemspider.com/Chemical-Structure.5293149.html (accessed 10:28, Apr 20, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.98 (Adapted Stein & Brown method) Melting Pt (deg C): 225.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-014 (Modified Grain method) Subcooled liquid VP: 8.29E-012 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): 54.18 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7581.7 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 : 1.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.509E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -14.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4311 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7952 (weeks ) Biowin4 (Primary Survey Model) : 3.7550 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5933 Biowin6 (MITI Non-Linear Model): 0.1479 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2394 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): 1.11E-009 Pa (8.29E-012 mm Hg) Log Koa (Koawin est ): 16.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+003 Octanol/air (Koa) model: 1.43E+004 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 = 171.2956 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.4956 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.688 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 2.64 (estimated) Volatilization from Water: Henry LC: 1.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.257E+012 hours (2.607E+011 days) Half-Life from Model Lake : 6.826E+013 hours (2.844E+012 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.000517 0.62 1000 Water 18.1 360 1000 Soil 81.8 720 1000 Sediment 0.159 3.24e+003 0 Persistence Time: 757 hr
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