Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl (3S,4S)-4-{3-[2-(4-fluorophenoxy)ethoxy]-4-methoxyphenyl}-3-[(1R)-1-hydroxyethyl]-3-methyl-1-pyrrolidinecarboxylate
O=C(OC)N3C[C@@H](c2ccc(OC)c(OCCOc1ccc(F)cc1)c2)[C@]([C@H](O)C)(C3)C
InChI=1S/C24H30FNO6/c1-16(27)24(2)15-26(23(28)30-4)14-20(24)17-5-10-21(29-3)22(13-17)32-12-11-31-19-8-6-18(25)7-9-19/h5-10,13,16,20,27H,11-12,14-15H2,1-4H3/t16-,20+,24+/m1/s1
VDZCPGGDXWYVPG-NKNQFRNOSA-N
CSID:8392424, http://www.chemspider.com/Chemical-Structure.8392424.html (accessed 16:03, Jul 7, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.43 (Adapted Stein & Brown method) Melting Pt (deg C): 217.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.92E-013 (Modified Grain method) Subcooled liquid VP: 8.96E-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): 0.3478 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.62634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.341E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -15.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2292 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4552 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5480 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3062 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2529 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): 1.19E-008 Pa (8.96E-011 mm Hg) Log Koa (Koawin est ): 19.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 251 Octanol/air (Koa) model: 4.66E+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 = 91.3203 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.406 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 : 4.658E+004 Log Koc: 4.668 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.850E-019 L/mol-sec Kb Half-Life at pH 8: 7.705E+016 years Kb Half-Life at pH 7: 7.705E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.939 (BCF = 86.86) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 2.4E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.161E+013 hours (2.15E+012 days) Half-Life from Model Lake : 5.63E+014 hours (2.346E+013 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 5.57e-007 2.81 1000 Water 3.8 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.28 3.89e+004 0 Persistence Time: 8.34e+003 hr
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