- Double-bond stereo
- 1 of 2 defined stereocentres
Methyl (3R,6E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-diisopropyl-3-pyridinyl]-3,5-dihydroxy-6-heptenoate
O=C(OC)C[C@H](O)CC(O)/C=C/c1c(nc(c(c1c2ccc(F)cc2)CO)C(C)C)C(C)C
InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(30)12-20(31)13-23(32)33-5)24(17-6-8-18(27)9-7-17)22(14-29)26(28-25)16(3)4/h6-11,15-16,19-20,29-31H,12-14H2,1-5H3/b11-10+/t19?,20-/m1/s1
QISVKQXLGLNOTM-FQUJLXTPSA-N
CSID:8473676, http://www.chemspider.com/Chemical-Structure.8473676.html (accessed 09:22, Apr 18, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.17 (Adapted Stein & Brown method) Melting Pt (deg C): 252.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.45E-017 (Modified Grain method) Subcooled liquid VP: 2.56E-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): 0.2171 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 149.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.354E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -13.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3239 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0329 (months ) Biowin4 (Primary Survey Model) : 3.6597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1256 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6709 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): 3.41E-012 Pa (2.56E-014 mm Hg) Log Koa (Koawin est ): 18.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E+005 Octanol/air (Koa) model: 2.74E+005 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 = 90.0473 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.6473 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.425 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.314 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 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 : 3.639E+004 Log Koc: 4.561 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.055 (BCF = 113.4) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 5.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.175E+012 hours (9.064E+010 days) Half-Life from Model Lake : 2.373E+013 hours (9.887E+011 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 1.67 1000 Water 11 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 8.98 1.3e+004 0 Persistence Time: 2.02e+003 hr
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