- Double-bond stereo
- 3 of 4 defined stereocentres
(11alpha,13E)-11,16-Dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1
CNWGPXZGIIOYDL-MKYGPDKMSA-N
CSID:4941043, http://www.chemspider.com/Chemical-Structure.4941043.html (accessed 01:51, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.93 (Adapted Stein & Brown method) Melting Pt (deg C): 218.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-013 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 3.162 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 104.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.067E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -12.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7349 Biowin2 (Non-Linear Model) : 0.3109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9731 (weeks ) Biowin4 (Primary Survey Model) : 3.9245 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7079 Biowin6 (MITI Non-Linear Model): 0.3769 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0638 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): 3.11E-009 Pa (2.33E-011 mm Hg) Log Koa (Koawin est ): 16.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 966 Octanol/air (Koa) model: 3.94E+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 = 108.1169 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 115.7169 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.187 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.109 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 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 : 12.8 Log Koc: 1.107 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: 4.19 (estimated) Volatilization from Water: Henry LC: 2.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.762E+010 hours (1.984E+009 days) Half-Life from Model Lake : 5.195E+011 hours (2.165E+010 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.018 1.12 1000 Water 16.7 360 1000 Soil 80.1 720 1000 Sediment 3.22 3.24e+003 0 Persistence Time: 725 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight