Try beta.chemspider
Phenyl 6-(4-morpholinylsulfonyl)-2-oxo-1,3-benzoxazole-3(2H)-carboxylate
c1ccc(cc1)OC(=O)n2c3ccc(cc3oc2=O)S(=O)(=O)N4CCOCC4
InChI=1S/C18H16N2O7S/c21-17(26-13-4-2-1-3-5-13)20-15-7-6-14(12-16(15)27-18(20)22)28(23,24)19-8-10-25-11-9-19/h1-7,12H,8-11H2
QGZOFVHSBKKCAR-UHFFFAOYSA-N
CSID:1073383, http://www.chemspider.com/Chemical-Structure.1073383.html (accessed 16:07, Jun 10, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.87 (Adapted Stein & Brown method) Melting Pt (deg C): 244.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-012 (Modified Grain method) Subcooled liquid VP: 4.75E-010 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): 264.3 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1608.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.966E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -9.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3358 Biowin2 (Non-Linear Model) : 0.0126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3188 (weeks-months) Biowin4 (Primary Survey Model) : 3.2594 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3509 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3808 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): 6.33E-008 Pa (4.75E-010 mm Hg) Log Koa (Koawin est ): 10.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.4 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.533 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.4900 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.117 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 100.4 Log Koc: 2.002 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 = 0.235 (BCF = 1.717) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 6.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.726E+008 hours (7.193E+006 days) Half-Life from Model Lake : 1.883E+009 hours (7.847E+007 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0509 0.938 1000 Water 43.5 900 1000 Soil 56.3 1.8e+003 1000 Sediment 0.097 8.1e+003 0 Persistence Time: 731 hr
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