2-(4-{[5-(5-Methyl-2-thienyl)pentyl]oxy}phenyl)-4,5-dihydro-1,3-oxazole
Cc3ccc(CCCCCOc1ccc(cc1)C\2=N\CCO/2)s3 CopyCopied
InChI=1S/C19H23NO2S/c1-15-6-11-18(23-15)5-3-2-4-13-21-17-9-7-16(8-10-17)19-20-12-14-22-19/h6-11H,2-5,12-14H2,1H3 CopyCopied
GNOSMNWVRJWWKC-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
2-(4-{[5-(5-methylthiophen-2-yl)pentyl]oxy}phenyl)-4,5-dihydro-1,3-oxazole
oxazole, 4,5-dihydro-2-[4-[[5-(5-methyl-2-thienyl)pentyl]oxy]phenyl]-
2-(4-((5-(5-Methyl-2-thienyl)pentyl)oxy)phenyl)-4,5-dihydro-1,3-oxazole
2-{4-[5-(5-Methyl-thiophen-2-yl)-pentyloxy]-phenyl}-4,5-dihydro-oxazole
4-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl 5-(5-methyl-2-thienyl)pentyl ether
AIDS149484 [DBID]
AIDS-149484 [DBID]
AIDS195530 [DBID]
AIDS-195530 [DBID]
NCI60_030239 [DBID]
NSC684105 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.61 (Adapted Stein & Brown method) Melting Pt (deg C): 179.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-008 (Modified Grain method) Subcooled liquid VP: 1.18E-006 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): 0.01257 log Kow used: 6.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.004E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.81 (KowWin est) Log Kaw used: -6.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8319 Biowin2 (Non-Linear Model) : 0.8498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2633 (weeks-months) Biowin4 (Primary Survey Model) : 3.3125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1994 Biowin6 (MITI Non-Linear Model): 0.0712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1881 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): 0.000157 Pa (1.18E-006 mm Hg) Log Koa (Koawin est ): 12.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0191 Octanol/air (Koa) model: 2.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.408 Mackay model : 0.604 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.8249 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.649 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.365E+004 Log Koc: 4.730 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 = 4.544 (BCF = 3.5e+004) log Kow used: 6.81 (estimated) Volatilization from Water: Henry LC: 1.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.904E+004 hours (2460 days) Half-Life from Model Lake : 6.442E+005 hours (2.684E+004 days) Removal In Wastewater Treatment: Total removal: 93.74 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.0335 3.3 1000 Water 2.15 900 1000 Soil 33.6 1.8e+003 1000 Sediment 64.3 8.1e+003 0 Persistence Time: 3.24e+003 hr
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