Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
{(3E,6Z,9Z,12R,14S)-12-Hydroxy-14-[(2R)-2-hydroxyundecyl]-10-methyl-2-oxooxacyclotetradeca-3,6,9-trien-4-yl}acetic acid
CCCCCCCCC[C@H](C[C@H]1C[C@@H](C/C(=C\C/C=C\C/C(=C\C(=O)O1)/CC(=O)O)/C)O)O
InChI=1S/C27H44O6/c1-3-4-5-6-7-8-12-15-23(28)19-25-20-24(29)16-21(2)13-10-9-11-14-22(17-26(30)31)18-27(32)33-25/h9,11,13,18,23-25,28-29H,3-8,10,12,14-17,19-20H2,1-2H3,(H,30,31)/b11-9-,21-13-,22-18+/t23-,24-,25+/m1/s1
OJPUZRWFAWDJHP-DSACNGRVSA-N
CSID:4948146, http://www.chemspider.com/Chemical-Structure.4948146.html (accessed 18:28, Apr 25, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.69 (Adapted Stein & Brown method) Melting Pt (deg C): 278.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-018 (Modified Grain method) Subcooled liquid VP: 1.63E-015 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): 0.0379 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.210E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -10.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1991 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2955 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3199 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7499 Biowin6 (MITI Non-Linear Model): 0.4344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3822 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): 2.17E-013 Pa (1.63E-015 mm Hg) Log Koa (Koawin est ): 16.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+007 Octanol/air (Koa) model: 1.23E+004 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 = 217.6431 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 70.393753 E-17 cm3/molecule-sec Half-Life = 0.016 Days (at 7E11 mol/cm3) Half-Life = 23.443 Min 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 : 837.7 Log Koc: 2.923 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: 5.73 (estimated) Volatilization from Water: Henry LC: 2.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.799E+009 hours (1.999E+008 days) Half-Life from Model Lake : 5.235E+010 hours (2.181E+009 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.0313 0.293 1000 Water 13.7 208 1000 Soil 45.6 416 1000 Sediment 40.7 1.87e+003 0 Persistence Time: 444 hr
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