Try beta.chemspider
N-[4-(2-Methyl-2-propanyl)phenyl]-4-(2-pyridinyl)-1-piperazinecarboxamide
CC(C)(C)c1ccc(cc1)NC(=O)N2CCN(CC2)c3ccccn3
InChI=1S/C20H26N4O/c1-20(2,3)16-7-9-17(10-8-16)22-19(25)24-14-12-23(13-15-24)18-6-4-5-11-21-18/h4-11H,12-15H2,1-3H3,(H,22,25)
NROMKWATUIKZDX-UHFFFAOYSA-N
CSID:642964, http://www.chemspider.com/Chemical-Structure.642964.html (accessed 17:23, May 23, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.11 (Adapted Stein & Brown method) Melting Pt (deg C): 205.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-010 (Modified Grain method) Subcooled liquid VP: 6.52E-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): 1.121 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.166E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -13.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0427 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7701 (months ) Biowin4 (Primary Survey Model) : 2.8992 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1996 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4141 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): 8.69E-006 Pa (6.52E-008 mm Hg) Log Koa (Koawin est ): 17.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.345 Octanol/air (Koa) model: 7.76E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2754 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.911E+004 Log Koc: 4.772 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 = 2.737 (BCF = 545.6) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.83E+011 hours (2.013E+010 days) Half-Life from Model Lake : 5.269E+012 hours (2.196E+011 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 1.93e-007 2.31 1000 Water 7.76 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.98 1.3e+004 0 Persistence Time: 3.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight