Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(5Z,8Z,12R,14Z)-12-Hydroxy-5,8,14-icosatrienoic acid
CCCCC/C=C\C[C@@H](CC/C=C\C/C=C\CCCC(=O)O)O
InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13,19,21H,2-6,12,14-18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-/t19-/m0/s1
RFAKHEWADWLSJX-ZIQRGBBDSA-N
CSID:4446273, http://www.chemspider.com/Chemical-Structure.4446273.html (accessed 17:28, Apr 24, 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) = 6.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.68 (Adapted Stein & Brown method) Melting Pt (deg C): 169.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-010 (Modified Grain method) Subcooled liquid VP: 6.66E-009 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): 0.1268 log Kow used: 6.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39368 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 : 2.24E-009 atm-m3/mole Group Method: 5.11E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.161E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.74 (KowWin est) Log Kaw used: -7.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9339 Biowin2 (Non-Linear Model) : 0.8843 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3094 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1665 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6255 Biowin6 (MITI Non-Linear Model): 0.5423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4372 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): 8.88E-007 Pa (6.66E-009 mm Hg) Log Koa (Koawin est ): 13.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.38 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.4918 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 216.2918 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.663 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.593 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1945 Log Koc: 3.289 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: 6.74 (estimated) Volatilization from Water: Henry LC: 5.11E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.058E+007 hours (8.573E+005 days) Half-Life from Model Lake : 2.245E+008 hours (9.353E+006 days) Removal In Wastewater Treatment: Total removal: 93.69 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.91 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 0.0272 0.46 1000 Water 6.58 208 1000 Soil 35.1 416 1000 Sediment 58.3 1.87e+003 0 Persistence Time: 663 hr
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