Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
(5Z,11alpha,13E,15S)-11,15-Dihydroxy-16-methyl-9-oxoprosta-5,13-dien-1-oic acid
CCCCC(C)[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
InChI=1S/C21H34O5/c1-3-4-9-15(2)18(22)13-12-17-16(19(23)14-20(17)24)10-7-5-6-8-11-21(25)26/h5,7,12-13,15-18,20,22,24H,3-4,6,8-11,14H2,1-2H3,(H,25,26)/b7-5-,13-12+/t15?,16-,17-,18-,20-/m1/s1
IMPVDANDCDGWFM-SLESNMHTSA-N
CSID:4947741, http://www.chemspider.com/Chemical-Structure.4947741.html (accessed 06:13, Apr 25, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.53 (Adapted Stein & Brown method) Melting Pt (deg C): 221.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 5.328 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 262.84 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 : 2.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.023E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -12.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0785 Biowin2 (Non-Linear Model) : 0.8883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3497 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2103 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5702 Biowin6 (MITI Non-Linear Model): 0.2192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0259 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): 1.92E-009 Pa (1.44E-011 mm Hg) Log Koa (Koawin est ): 16.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+003 Octanol/air (Koa) model: 2.45E+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 = 165.0243 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 180.2243 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.712 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 : 14.43 Log Koc: 1.159 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: 3.93 (estimated) Volatilization from Water: Henry LC: 2.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.389E+010 hours (2.245E+009 days) Half-Life from Model Lake : 5.879E+011 hours (2.449E+010 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0355 0.63 1000 Water 21 208 1000 Soil 77.5 416 1000 Sediment 1.48 1.87e+003 0 Persistence Time: 385 hr
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