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N-Cyclohexyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3,5-trimethylphenoxy)acetamide
Cc1cc(c(c(c1)OCC(=O)N(Cc2nc(no2)c3ccccc3)C4CCCCC4)C)C
InChI=1S/C26H31N3O3/c1-18-14-19(2)20(3)23(15-18)31-17-25(30)29(22-12-8-5-9-13-22)16-24-27-26(28-32-24)21-10-6-4-7-11-21/h4,6-7,10-11,14-15,22H,5,8-9,12-13,16-17H2,1-3H3
MNCMRAJQCOMFCN-UHFFFAOYSA-N
CSID:1056561, http://www.chemspider.com/Chemical-Structure.1056561.html (accessed 07:06, Apr 24, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.78 (Adapted Stein & Brown method) Melting Pt (deg C): 246.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-012 (Modified Grain method) Subcooled liquid VP: 3.99E-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): 0.01839 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.932E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -11.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.221 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1753 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9262 (months ) Biowin4 (Primary Survey Model) : 3.3041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0309 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6609 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): 5.32E-008 Pa (3.99E-010 mm Hg) Log Koa (Koawin est ): 17.221 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.4 Octanol/air (Koa) model: 4.08E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.6519 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.19E+005 Log Koc: 5.504 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 = 3.819 (BCF = 6594) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 1.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.118E+010 hours (4.66E+008 days) Half-Life from Model Lake : 1.22E+011 hours (5.084E+009 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.00102 1.12 1000 Water 2.79 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 45.5 1.3e+004 0 Persistence Time: 4.87e+003 hr
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