N-{[1-(Dimethylamino)cyclohexyl]methyl}benzamide
CN(C)C2(CNC(=O)c1ccccc1)CCCCC2
InChI=1S/C16H24N2O/c1-18(2)16(11-7-4-8-12-16)13-17-15(19)14-9-5-3-6-10-14/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,17,19)
GMBMAHMMQCNOGV-UHFFFAOYSA-N
CSID:10669296, http://www.chemspider.com/Chemical-Structure.10669296.html (accessed 08:57, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.09 (Adapted Stein & Brown method) Melting Pt (deg C): 160.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-007 (Modified Grain method) Subcooled liquid VP: 4.99E-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): 43.68 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2187.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.600E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -9.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5726 Biowin2 (Non-Linear Model) : 0.4640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1246 (months ) Biowin4 (Primary Survey Model) : 3.2409 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2369 Biowin6 (MITI Non-Linear Model): 0.0916 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1331 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): 0.000665 Pa (4.99E-006 mm Hg) Log Koa (Koawin est ): 12.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00451 Octanol/air (Koa) model: 1.39 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.14 Mackay model : 0.265 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.5825 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.465 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1226 Log Koc: 3.088 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 = 1.713 (BCF = 51.59) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 5.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.623E+008 hours (6.764E+006 days) Half-Life from Model Lake : 1.771E+009 hours (7.379E+007 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 3.49e-005 2.93 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.348 1.3e+004 0 Persistence Time: 2.73e+003 hr
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