3-(2-Chlorophenyl)-5-[4-(4-propylcyclohexyl)phenyl]-1,2,4-oxadiazole
CCCC1CCC(CC1)c2ccc(cc2)c3nc(no3)c4ccccc4Cl
InChI=1S/C23H25ClN2O/c1-2-5-16-8-10-17(11-9-16)18-12-14-19(15-13-18)23-25-22(26-27-23)20-6-3-4-7-21(20)24/h3-4,6-7,12-17H,2,5,8-11H2,1H3
UKWNMMCZONSVHD-UHFFFAOYSA-N
CSID:1694331, http://www.chemspider.com/Chemical-Structure.1694331.html (accessed 08:15, Sep 24, 2023)
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) = 8.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.62 (Adapted Stein & Brown method) Melting Pt (deg C): 211.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-010 (Modified Grain method) Subcooled liquid VP: 2.97E-008 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): 0.0004748 log Kow used: 8.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.230E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.11 (KowWin est) Log Kaw used: -4.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4384 Biowin2 (Non-Linear Model) : 0.0211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0759 (months ) Biowin4 (Primary Survey Model) : 3.0643 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1683 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8792 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): 3.96E-006 Pa (2.97E-008 mm Hg) Log Koa (Koawin est ): 12.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.758 Octanol/air (Koa) model: 1.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9917 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.350 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.002E+006 Log Koc: 6.699 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 = 3.287 (BCF = 1938) log Kow used: 8.11 (estimated) Volatilization from Water: Henry LC: 4.81E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2378 hours (99.07 days) Half-Life from Model Lake : 2.61E+004 hours (1088 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0626 10.7 1000 Water 1.32 1.44e+003 1000 Soil 34 2.88e+003 1000 Sediment 64.6 1.3e+004 0 Persistence Time: 5.11e+003 hr
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