Try beta.chemspider
- 1 of 1 defined stereocentres
[(5S)-3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl][4-(2-furoyl)-1-piperazinyl]methanone
O=C(c1occc1)N4CCN(C(=O)[C@H]3O\N=C(\c2ccc(Cl)cc2)C3)CC4
InChI=1S/C19H18ClN3O4/c20-14-5-3-13(4-6-14)15-12-17(27-21-15)19(25)23-9-7-22(8-10-23)18(24)16-2-1-11-26-16/h1-6,11,17H,7-10,12H2/t17-/m0/s1
CPDNDAKQZSQQSK-KRWDZBQOSA-N
CSID:5593604, http://www.chemspider.com/Chemical-Structure.5593604.html (accessed 23:36, Jun 15, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.88 (Adapted Stein & Brown method) Melting Pt (deg C): 226.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.29E-011 (Modified Grain method) Subcooled liquid VP: 4.78E-009 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): 582.8 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.881E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -11.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8008 Biowin2 (Non-Linear Model) : 0.7045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0271 (months ) Biowin4 (Primary Survey Model) : 3.5337 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0136 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9306 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): 6.37E-007 Pa (4.78E-009 mm Hg) Log Koa (Koawin est ): 12.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71 Octanol/air (Koa) model: 1.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.4792 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.419 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.226E+005 Log Koc: 5.088 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 = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 3.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.342E+010 hours (1.393E+009 days) Half-Life from Model Lake : 3.646E+011 hours (1.519E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000103 2.84 1000 Water 44 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 0.093 1.3e+004 0 Persistence Time: 1.27e+003 hr
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