Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(9S,10E)-9-Hydroxy-10-octadecen-12-ynoic acid
CCCCCC#C/C=C/[C@H](CCCCCCCC(=O)O)O
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b14-11+/t17-/m1/s1
AUBZNAUZNGCKAN-GWKQRERASA-N
CSID:16735844, http://www.chemspider.com/Chemical-Structure.16735844.html (accessed 06:34, Jun 1, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.73 (Adapted Stein & Brown method) Melting Pt (deg C): 173.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-010 (Modified Grain method) Subcooled liquid VP: 3.01E-008 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): 2.24 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8065 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 : 1.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.496E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -8.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9472 Biowin2 (Non-Linear Model) : 0.9193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3714 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2070 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6842 Biowin6 (MITI Non-Linear Model): 0.7038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7313 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): 4.01E-006 Pa (3.01E-008 mm Hg) Log Koa (Koawin est ): 13.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.748 Octanol/air (Koa) model: 14.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.984 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.9126 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 129.7926 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.070 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 571.8 Log Koc: 2.757 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 = 0.750 (BCF = 5.623) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 1.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.102E+006 hours (3.376E+005 days) Half-Life from Model Lake : 8.839E+007 hours (3.683E+006 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0702 2.05 1000 Water 13.6 208 1000 Soil 60.7 416 1000 Sediment 25.7 1.87e+003 0 Persistence Time: 515 hr
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