- 2 of 2 defined stereocentres
(3R,4S)-4-[4-(Benzyloxy)phenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-2-azetidinone
c1ccc(cc1)COc2ccc(cc2)[C@@H]3[C@H](C(=O)N3c4ccc(cc4)F)CCC(=O)c5ccc(cc5)F
InChI=1S/C31H25F2NO3/c32-24-10-6-22(7-11-24)29(35)19-18-28-30(34(31(28)36)26-14-12-25(33)13-15-26)23-8-16-27(17-9-23)37-20-21-4-2-1-3-5-21/h1-17,28,30H,18-20H2/t28-,30-/m1/s1
BVYNXBNCXPJQCW-PQHLKRTFSA-N
CSID:8895448, http://www.chemspider.com/Chemical-Structure.8895448.html (accessed 10:37, Mar 19, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.77 (Adapted Stein & Brown method) Melting Pt (deg C): 269.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-014 (Modified Grain method) Subcooled liquid VP: 2.11E-011 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): 0.002603 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00098257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.107E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -12.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.941 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6323 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1730 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4220 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1082 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2326 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): 2.81E-009 Pa (2.11E-011 mm Hg) Log Koa (Koawin est ): 18.941 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+003 Octanol/air (Koa) model: 2.14E+006 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 = 67.2072 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.910 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.858E+006 Log Koc: 6.586 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 = 3.379 (BCF = 2392) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 6.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.901E+011 hours (7.921E+009 days) Half-Life from Model Lake : 2.074E+012 hours (8.641E+010 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.00051 3.82 1000 Water 0.872 4.32e+003 1000 Soil 55.9 8.64e+003 1000 Sediment 43.2 3.89e+004 0 Persistence Time: 1.38e+004 hr
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