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- Double-bond stereo
- 1 of 1 defined stereocentres
(4S)-5-[4-(3-{4-[(1E)-3-Ethyl-3-hydroxy-1-penten-1-yl]-3-methylphenyl}-3-pentanyl)phenoxy]-4-hydroxypentanoic acid
O=C(O)CC[C@H](O)COc1ccc(cc1)C(c2ccc(/C=C/C(O)(CC)CC)c(c2)C)(CC)CC
InChI=1S/C30H42O5/c1-6-29(34,7-2)19-18-23-10-11-25(20-22(23)5)30(8-3,9-4)24-12-15-27(16-13-24)35-21-26(31)14-17-28(32)33/h10-13,15-16,18-20,26,31,34H,6-9,14,17,21H2,1-5H3,(H,32,33)/b19-18+/t26-/m0/s1
HOGNUGBMMUFCLZ-MNUOXJLESA-N
CSID:9830717, http://www.chemspider.com/Chemical-Structure.9830717.html (accessed 00:34, Apr 30, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.77 (Adapted Stein & Brown method) Melting Pt (deg C): 263.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.13E-017 (Modified Grain method) Subcooled liquid VP: 1.71E-014 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): 0.0008814 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.976E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -12.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5679 Biowin2 (Non-Linear Model) : 0.0627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0999 (months ) Biowin4 (Primary Survey Model) : 3.3681 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3572 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8239 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): 2.28E-012 Pa (1.71E-014 mm Hg) Log Koa (Koawin est ): 20.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+006 Octanol/air (Koa) model: 3.44E+007 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 = 123.2972 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 130.8972 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.041 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.981 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (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 : 1.07E+004 Log Koc: 4.029 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: 7.51 (estimated) Volatilization from Water: Henry LC: 5.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.277E+011 hours (9.486E+009 days) Half-Life from Model Lake : 2.484E+012 hours (1.035E+011 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0173 1.93 1000 Water 1.42 1.44e+003 1000 Soil 31.3 2.88e+003 1000 Sediment 67.3 1.3e+004 0 Persistence Time: 4.77e+003 hr
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