- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z,11alpha,13E,15R)-11,15-Dihydroxy-16,16-dimethyl-9-methyleneprosta-5,13-dien-1-oic acid
CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](CC(=C)[C@@H]1C/C=C\CCCC(=O)O)O)O
InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)/b9-7-,14-13+/t18-,19+,20+,21+/m0/s1
WMLGLMGSFIXSGO-KTXJXPLISA-N
CSID:4446187, http://www.chemspider.com/Chemical-Structure.4446187.html (accessed 18:01, Dec 9, 2023)
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) = 6.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.51 (Adapted Stein & Brown method) Melting Pt (deg C): 213.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-013 (Modified Grain method) Subcooled liquid VP: 5E-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): 0.01459 log Kow used: 6.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4571 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 : 8.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.673E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.85 (KowWin est) Log Kaw used: -8.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8820 Biowin2 (Non-Linear Model) : 0.6530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1334 (weeks ) Biowin4 (Primary Survey Model) : 4.0617 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5477 Biowin6 (MITI Non-Linear Model): 0.1328 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0290 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): 6.67E-009 Pa (5E-011 mm Hg) Log Koa (Koawin est ): 15.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 450 Octanol/air (Koa) model: 505 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 = 193.4673 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 208.6673 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.663 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 27.200001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 41.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.011 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.668 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 : 379.1 Log Koc: 2.579 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 = 1.750 (BCF = 56.23) log Kow used: 6.85 (estimated) Volatilization from Water: Henry LC: 8.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.351E+007 hours (5.63E+005 days) Half-Life from Model Lake : 1.474E+008 hours (6.142E+006 days) Removal In Wastewater Treatment: Total removal: 93.77 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.99 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 0.0225 0.574 1000 Water 4.38 360 1000 Soil 29.9 720 1000 Sediment 65.7 3.24e+003 0 Persistence Time: 1.19e+003 hr
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