Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(9alpha,11alpha,13E)-9,11-Dihydroxy-15-oxoprost-13-en-1-oic acid
CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t16-,17-,18+,19-/m1/s1
QPXXPLNAYDQELM-QNXXGYPUSA-N
CSID:4446242, http://www.chemspider.com/Chemical-Structure.4446242.html (accessed 09:57, Apr 23, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.91 (Adapted Stein & Brown method) Melting Pt (deg C): 214.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-013 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 5.322 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.497E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -12.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0842 Biowin2 (Non-Linear Model) : 0.9042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3762 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2276 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8552 Biowin6 (MITI Non-Linear Model): 0.5886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6498 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): 5.6E-009 Pa (4.2E-011 mm Hg) Log Koa (Koawin est ): 16.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 536 Octanol/air (Koa) model: 6.64E+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 = 85.8002 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.6402 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.496 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.385 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] 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: 4.02 (estimated) Volatilization from Water: Henry LC: 9.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+011 hours (4.845E+009 days) Half-Life from Model Lake : 1.269E+012 hours (5.285E+010 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.00803 2.82 1000 Water 18 208 1000 Soil 80.4 416 1000 Sediment 1.54 1.87e+003 0 Persistence Time: 466 hr
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