Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(11Z,13E,15S)-15-Hydroperoxy-11,13-icosadienoic acid
CCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)O)OO
InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/b11-9-,17-14+/t19-/m0/s1
KEXNVBSLXJLOPR-XMSPSUPSSA-N
CSID:4445996, http://www.chemspider.com/Chemical-Structure.4445996.html (accessed 03:49, 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) = 7.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.47 (Adapted Stein & Brown method) Melting Pt (deg C): 178.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 4.03E-007 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): 0.0133 log Kow used: 7.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047063 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.470E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.17 (KowWin est) Log Kaw used: -6.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7666 Biowin2 (Non-Linear Model) : 0.6593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1096 (weeks ) Biowin4 (Primary Survey Model) : 4.0111 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4972 Biowin6 (MITI Non-Linear Model): 0.3653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5035 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.37E-005 Pa (4.03E-007 mm Hg) Log Koa (Koawin est ): 13.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0558 Octanol/air (Koa) model: 16.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.669 Mackay model : 0.817 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.3632 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.772 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.243E+005 Log Koc: 5.094 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 = 1.000 (BCF = 10) log Kow used: 7.17 (estimated) Volatilization from Water: Henry LC: 5.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.062E+005 hours (8591 days) Half-Life from Model Lake : 2.249E+006 hours (9.373E+004 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0189 0.552 1000 Water 3.97 360 1000 Soil 30.4 720 1000 Sediment 65.6 3.24e+003 0 Persistence Time: 1.25e+003 hr
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