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4-(1-Azepanyl)-2,2-diphenylbutanamide
c1ccc(cc1)C(CCN2CCCCCC2)(c3ccccc3)C(=O)N
InChI=1S/C22H28N2O/c23-21(25)22(19-11-5-3-6-12-19,20-13-7-4-8-14-20)15-18-24-16-9-1-2-10-17-24/h3-8,11-14H,1-2,9-10,15-18H2,(H2,23,25)
SLJXUJZUTPFXRJ-UHFFFAOYSA-N
CSID:69696, http://www.chemspider.com/Chemical-Structure.69696.html (accessed 06:30, Jun 1, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.10 (Adapted Stein & Brown method) Melting Pt (deg C): 211.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-009 (Modified Grain method) MP (exp database): 142.5 deg C Subcooled liquid VP: 3.07E-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): 2.001 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.403E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -11.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6645 Biowin2 (Non-Linear Model) : 0.6397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9785 (months ) Biowin4 (Primary Survey Model) : 3.1360 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1199 Biowin6 (MITI Non-Linear Model): 0.0368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3269 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): 4.09E-006 Pa (3.07E-008 mm Hg) Log Koa (Koawin est ): 15.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.733 Octanol/air (Koa) model: 1.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.7762 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.781E+005 Log Koc: 5.944 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 = 2.521 (BCF = 331.6) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 8.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.232E+010 hours (5.132E+008 days) Half-Life from Model Lake : 1.344E+011 hours (5.598E+009 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 2.98e-006 2.16 1000 Water 8.25 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.83 1.3e+004 0 Persistence Time: 2.97e+003 hr
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