Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
{(3R,5S)-5-[(9E,11E,13E)-9,11,13-Hexadecatrien-1-yl]-3,5-dimethyl-1,2-dioxolan-3-yl}acetic acid
CC/C=C/C=C/C=C/CCCCCCCC[C@]1(C[C@](OO1)(C)CC(=O)O)C
InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25)/b6-5+,8-7+,10-9+/t22-,23-/m0/s1
MIXTVNJOFJIRKQ-HYGKQVTOSA-N
CSID:8605193, http://www.chemspider.com/Chemical-Structure.8605193.html (accessed 15:08, Apr 26, 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) = 8.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.75 (Adapted Stein & Brown method) Melting Pt (deg C): 193.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-009 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.0003025 log Kow used: 8.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010022 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 : 9.34E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.660E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.82 (KowWin est) Log Kaw used: -4.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3806 Biowin2 (Non-Linear Model) : 0.0347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6013 (weeks-months) Biowin4 (Primary Survey Model) : 3.6493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4546 Biowin6 (MITI Non-Linear Model): 0.1532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5033 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): 2.24E-005 Pa (1.68E-007 mm Hg) Log Koa (Koawin est ): 13.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.134 Octanol/air (Koa) model: 4.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.829 Mackay model : 0.915 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.4020 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 189.8620 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.700 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.676 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.33E+005 Log Koc: 5.727 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: 8.82 (estimated) Volatilization from Water: Henry LC: 9.34E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1222 hours (50.9 days) Half-Life from Model Lake : 1.349E+004 hours (562.1 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0157 1.08 1000 Water 1.89 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.13e+003 hr
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