Try beta.chemspider
N-(4-Methyl-1-piperazinyl)-4-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1ccc(cc1)C(=O)NN2CCN(CC2)C
InChI=1S/C16H25N3O/c1-16(2,3)14-7-5-13(6-8-14)15(20)17-19-11-9-18(4)10-12-19/h5-8H,9-12H2,1-4H3,(H,17,20)
HAKQYTWWMFKSNV-UHFFFAOYSA-N
CSID:758767, http://www.chemspider.com/Chemical-Structure.758767.html (accessed 22:15, Apr 25, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.83 (Adapted Stein & Brown method) Melting Pt (deg C): 176.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-008 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 251.3 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2375e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.868E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -11.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2272 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1237 (months ) Biowin4 (Primary Survey Model) : 3.0090 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3839 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7531 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): 0.000307 Pa (2.3E-006 mm Hg) Log Koa (Koawin est ): 14.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00978 Octanol/air (Koa) model: 24.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.261 Mackay model : 0.439 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.9187 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.070 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6010 Log Koc: 3.779 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 = 0.951 (BCF = 8.929) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 3.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.909E+010 hours (1.212E+009 days) Half-Life from Model Lake : 3.173E+011 hours (1.322E+010 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 3.28e-007 2.14 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight