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3-(4-Butylcyclohexyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CCCCCc1ccc(cc1)c2nc(no2)C3CCC(CC3)CCCC
InChI=1S/C23H34N2O/c1-3-5-7-9-19-12-16-21(17-13-19)23-24-22(25-26-23)20-14-10-18(11-15-20)8-6-4-2/h12-13,16-18,20H,3-11,14-15H2,1-2H3
XTBIZKUBMXFAJW-UHFFFAOYSA-N
CSID:2904952, http://www.chemspider.com/Chemical-Structure.2904952.html (accessed 14:59, Jun 16, 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) = 8.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.31 (Adapted Stein & Brown method) Melting Pt (deg C): 185.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.54E-009 (Modified Grain method) Subcooled liquid VP: 4.56E-007 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): 0.0002137 log Kow used: 8.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.083E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.71 (KowWin est) Log Kaw used: -2.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9050 Biowin2 (Non-Linear Model) : 0.9435 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8627 (weeks ) Biowin4 (Primary Survey Model) : 3.7373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0135 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8281 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): 6.08E-005 Pa (4.56E-007 mm Hg) Log Koa (Koawin est ): 11.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0493 Octanol/air (Koa) model: 0.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.641 Mackay model : 0.798 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.7574 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.719 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.9E+006 Log Koc: 6.462 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 = 0.973 (BCF = 9.398) log Kow used: 8.71 (estimated) Volatilization from Water: Henry LC: 3.85E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 30.56 hours (1.273 days) Half-Life from Model Lake : 491.2 hours (20.47 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.227 8.63 1000 Water 3.6 360 1000 Soil 30.8 720 1000 Sediment 65.4 3.24e+003 0 Persistence Time: 1.32e+003 hr
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