- Double-bond stereo
- 2 of 2 defined stereocentres
(4S,6R)-6-[(1E)-4,4-Bis(4-fluorophenyl)-3-(1-methyl-1H-tetrazol-5-yl)-1,3-butadien-1-yl]-4-hydroxytetrahydro-2H-pyran-2-one
Cn1c(nnn1)C(=C(c2ccc(cc2)F)c3ccc(cc3)F)/C=C/[C@H]4C[C@@H](CC(=O)O4)O
InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m0/s1
VIMMECPCYZXUCI-MIMFYIINSA-N
CSID:4943578, http://www.chemspider.com/Chemical-Structure.4943578.html (accessed 15:08, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.73 (Adapted Stein & Brown method) Melting Pt (deg C): 251.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-015 (Modified Grain method) Subcooled liquid VP: 4.77E-013 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): 40.83 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 339.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.303E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -12.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7483 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7166 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6005 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0903 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0105 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): 6.36E-011 Pa (4.77E-013 mm Hg) Log Koa (Koawin est ): 14.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.72E+004 Octanol/air (Koa) model: 199 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 = 280.8222 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.423 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9097.919922 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.181 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 : 9.651E+005 Log Koc: 5.985 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 = 0.774 (BCF = 5.947) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 2.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.004E+011 hours (2.085E+010 days) Half-Life from Model Lake : 5.459E+012 hours (2.274E+011 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 9.12e-005 0.00301 1000 Water 31.5 4.32e+003 1000 Soil 68.4 8.64e+003 1000 Sediment 0.115 3.89e+004 0 Persistence Time: 1.59e+003 hr
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