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4-[(4-Bromophenyl)sulfonyl]-2-(2-furyl)-N-(tetrahydro-2-furanylmethyl)-1,3-oxazol-5-amine
C1CC(OC1)CNC2=C(N=C(O2)C3=CC=CO3)S(=O)(=O)C4=CC=C(C=C4)Br
InChI=1S/C18H17BrN2O5S/c19-12-5-7-14(8-6-12)27(22,23)18-17(20-11-13-3-1-9-24-13)26-16(21-18)15-4-2-10-25-15/h2,4-8,10,13,20H,1,3,9,11H2
SRYJUCPEYWQECV-UHFFFAOYSA-N
CSID:5290567, http://www.chemspider.com/Chemical-Structure.5290567.html (accessed 20:37, May 17, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.47 (Adapted Stein & Brown method) Melting Pt (deg C): 233.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-011 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 3.859 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.654E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -15.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1597 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9178 (months ) Biowin4 (Primary Survey Model) : 2.9221 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4473 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6616 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): 2.53E-007 Pa (1.9E-009 mm Hg) Log Koa (Koawin est ): 18.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.8 Octanol/air (Koa) model: 5.13E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.8257 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.485E+004 Log Koc: 4.395 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 = 1.613 (BCF = 41.06) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.065E+014 hours (4.439E+012 days) Half-Life from Model Lake : 1.162E+015 hours (4.843E+013 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 4.31e-008 2.34 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.268 1.3e+004 0 Persistence Time: 2.68e+003 hr
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