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- Double-bond stereo
(3E,5E,7Z)-4-Methyl-8-[3-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]oxy}phenyl]-3,5,7-nonatrienoic acid
O=C(O)C/C=C(/C=C/C=C(\c2cc(OCc1ccc(cc1)C(C)(C)C)cc(c2)C(C)(C)C)C)C
InChI=1S/C31H40O3/c1-22(12-17-29(32)33)10-9-11-23(2)25-18-27(31(6,7)8)20-28(19-25)34-21-24-13-15-26(16-14-24)30(3,4)5/h9-16,18-20H,17,21H2,1-8H3,(H,32,33)/b10-9+,22-12+,23-11-
LMKZBPUDBSPXOG-PWHFOLIASA-N
CSID:8564989, http://www.chemspider.com/Chemical-Structure.8564989.html (accessed 01:11, May 10, 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) = 10.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.20 (Adapted Stein & Brown method) Melting Pt (deg C): 238.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-012 (Modified Grain method) Subcooled liquid VP: 1.07E-009 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): 1.9e-006 log Kow used: 10.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7948e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.694E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.80 (KowWin est) Log Kaw used: -6.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3650 Biowin2 (Non-Linear Model) : 0.0165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0634 (months ) Biowin4 (Primary Survey Model) : 3.3389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0674 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0476 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 17.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 9.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.9120 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.202 Min Ozone Reaction: OVERALL Ozone Rate Constant = 70.573753 E-17 cm3/molecule-sec Half-Life = 0.016 Days (at 7E11 mol/cm3) Half-Life = 23.383 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.024E+006 Log Koc: 6.605 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 = 0.500 (BCF = 3.162) log Kow used: 10.80 (estimated) Volatilization from Water: Henry LC: 4.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.134E+005 hours (1.306E+004 days) Half-Life from Model Lake : 3.419E+006 hours (1.425E+005 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00272 0.269 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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