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N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclohexanamine
c1cc(ccc1c2nc(on2)CNC3CCCCC3)Cl
InChI=1S/C15H18ClN3O/c16-12-8-6-11(7-9-12)15-18-14(20-19-15)10-17-13-4-2-1-3-5-13/h6-9,13,17H,1-5,10H2
JWDQLCCXEICILF-UHFFFAOYSA-N
CSID:831098, http://www.chemspider.com/Chemical-Structure.831098.html (accessed 19:08, Apr 26, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.23 (Adapted Stein & Brown method) Melting Pt (deg C): 162.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-007 (Modified Grain method) Subcooled liquid VP: 7.34E-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): 120.8 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 362.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.090E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -7.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5800 Biowin2 (Non-Linear Model) : 0.1150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3722 (weeks-months) Biowin4 (Primary Survey Model) : 3.3047 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0282 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3386 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): 0.000979 Pa (7.34E-006 mm Hg) Log Koa (Koawin est ): 11.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00307 Octanol/air (Koa) model: 0.0386 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0997 Mackay model : 0.197 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.0362 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8476 Log Koc: 3.928 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 = 2.062 (BCF = 115.2) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 6.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.653E+006 hours (6.888E+004 days) Half-Life from Model Lake : 1.803E+007 hours (7.514E+005 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.00483 2.31 1000 Water 11.8 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.06 8.1e+003 0 Persistence Time: 1.79e+003 hr
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