Try beta.chemspider
- 3 of 3 defined stereocentres
(5R)-N-[(2S,3S)-2-(Fluoromethyl)-2-hydroxy-5-oxotetrahydro-3-furanyl]-5-isopropyl-3-(1-isoquinolinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (non-preferred name)
CC(C)[C@]1(CC(=NO1)c2c3ccccc3ccn2)C(=O)N[C@H]4CC(=O)O[C@@]4(CF)O
InChI=1S/C21H22FN3O5/c1-12(2)20(19(27)24-16-9-17(26)29-21(16,28)11-22)10-15(25-30-20)18-14-6-4-3-5-13(14)7-8-23-18/h3-8,12,16,28H,9-11H2,1-2H3,(H,24,27)/t16-,20+,21+/m0/s1
VYFGDLGHHBUDTQ-ZLGUVYLKSA-N
CSID:9807783, http://www.chemspider.com/Chemical-Structure.9807783.html (accessed 11:57, Apr 23, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.54 (Adapted Stein & Brown method) Melting Pt (deg C): 269.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-017 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 80.21 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 561.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.953E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -18.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5662 Biowin2 (Non-Linear Model) : 0.6068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9429 (months ) Biowin4 (Primary Survey Model) : 3.3759 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2000 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3006 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): 3.8E-012 Pa (2.85E-014 mm Hg) Log Koa (Koawin est ): 20.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E+005 Octanol/air (Koa) model: 5.19E+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 = 59.4894 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.158 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 : 2.862E+004 Log Koc: 4.457 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 = 0.640 (BCF = 4.363) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 6.36E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.876E+017 hours (7.818E+015 days) Half-Life from Model Lake : 2.047E+018 hours (8.529E+016 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 3.07e-006 4.32 1000 Water 29.1 1.44e+003 1000 Soil 70.8 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.66e+003 hr
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