- Double-bond stereo
- 2 of 2 defined stereocentres
(2E,4E,6E,8E,10E,12E,14E)-15-[(1R,2R)-1,2-Dihydroxy-2,6,6-trimethylcyclohexyl]-4,9,13-trimethyl-2,4,6,8,10,12,14-pentadecaheptaenoic acid
C/C(=C\C=C\C=C(/C)\C=C\C(=O)O)/C=C/C=C(\C)/C=C/[C@@]1([C@](CCCC1(C)C)(C)O)O
InChI=1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1
NYWCITDWPAZNBU-DYISAODMSA-N
CSID:4444637, http://www.chemspider.com/Chemical-Structure.4444637.html (accessed 02:30, Mar 29, 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) = 8.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.64 (Adapted Stein & Brown method) Melting Pt (deg C): 236.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method) MP (exp database): 213 deg C Subcooled liquid VP: 1.44E-012 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): 0.0006807 log Kow used: 8.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61623 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.187E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.06 (KowWin est) Log Kaw used: -8.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0654 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9847 (months ) Biowin4 (Primary Survey Model) : 3.1575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0433 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6261 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): 1.92E-010 Pa (1.44E-012 mm Hg) Log Koa (Koawin est ): 16.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+004 Octanol/air (Koa) model: 1.71E+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 = 462.0800 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 464.3410 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 16.666 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 16.585 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 15.882500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 15.970000 E-17 cm3/molecule-sec [Trans-] Half-Life = 103.903 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 103.334 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 2753 Log Koc: 3.440 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: 8.06 (estimated) Volatilization from Water: Henry LC: 4.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.008E+007 hours (1.253E+006 days) Half-Life from Model Lake : 3.282E+008 hours (1.367E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00421 0.421 1000 Water 1.4 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.69e+003 hr
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