- Double-bond stereo
- 4 of 4 defined stereocentres
(5Z,11alpha,13E,15S)-11,15-Dihydroxy-9-oxoprosta-5,13-dien-1-oic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
InChI=1S/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
XEYBRNLFEZDVAW-ARSRFYASSA-N
CSID:4444059, http://www.chemspider.com/Chemical-Structure.4444059.html (accessed 16:04, Dec 1, 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) = 3.52 Log Kow (Exper. database match) = 2.82 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.92 (Adapted Stein & Brown method) Melting Pt (deg C): 219.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-012 (Modified Grain method) MP (exp database): 67 deg C Subcooled liquid VP: 2.01E-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): 58.05 log Kow used: 2.82 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 519.42 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 : 1.56E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.495E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (exp database) Log Kaw used: -12.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0852 Biowin2 (Non-Linear Model) : 0.9066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3807 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2305 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7116 Biowin6 (MITI Non-Linear Model): 0.4120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2455 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): 2.68E-009 Pa (2.01E-011 mm Hg) Log Koa (Koawin est ): 15.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+003 Octanol/air (Koa) model: 254 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 = 163.3351 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 178.5351 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.786 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.719 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 : 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: 2.82 (expkow database) Volatilization from Water: Henry LC: 1.56E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.046E+010 hours (2.936E+009 days) Half-Life from Model Lake : 7.687E+011 hours (3.203E+010 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.000606 0.632 1000 Water 19.1 208 1000 Soil 80.7 416 1000 Sediment 0.181 1.87e+003 0 Persistence Time: 459 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight