Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
2-Hydroxyethyl (5Z,9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprosta-5,13-dien-1-oate
O=C(OCCO)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
InChI=1S/C22H38O6/c1-2-3-6-9-17(24)12-13-19-18(20(25)16-21(19)26)10-7-4-5-8-11-22(27)28-15-14-23/h4,7,12-13,17-21,23-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1
VZLCPNKGAZYNLG-WLOFLUCMSA-N
CSID:8128330, http://www.chemspider.com/Chemical-Structure.8128330.html (accessed 07:48, May 10, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.53 (Adapted Stein & Brown method) Melting Pt (deg C): 226.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-015 (Modified Grain method) Subcooled liquid VP: 8.76E-013 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): 4.381 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 509.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.302E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -9.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4753 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3969 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2886 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0529 Biowin6 (MITI Non-Linear Model): 0.8220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9794 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): 1.17E-010 Pa (8.76E-013 mm Hg) Log Koa (Koawin est ): 12.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E+004 Octanol/air (Koa) model: 0.564 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.4349 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 170.6349 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.826 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.752 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 : 2809 Log Koc: 3.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.873 (BCF = 74.61) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 2.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.016E+007 hours (2.09E+006 days) Half-Life from Model Lake : 5.472E+008 hours (2.28E+007 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.106 0.645 1000 Water 27.4 208 1000 Soil 71.9 416 1000 Sediment 0.617 1.87e+003 0 Persistence Time: 283 hr
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