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4-(4-Anilino-6-methyl-2-pyrimidinyl)-N-(4-chlorophenyl)-1-piperazinecarboxamide
Cc1cc(nc(n1)N2CCN(CC2)C(=O)Nc3ccc(cc3)Cl)Nc4ccccc4
InChI=1S/C22H23ClN6O/c1-16-15-20(25-18-5-3-2-4-6-18)27-21(24-16)28-11-13-29(14-12-28)22(30)26-19-9-7-17(23)8-10-19/h2-10,15H,11-14H2,1H3,(H,26,30)(H,24,25,27)
NZDHCLPUTRNHOT-UHFFFAOYSA-N
CSID:20439539, http://www.chemspider.com/Chemical-Structure.20439539.html (accessed 18:40, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.87 (Adapted Stein & Brown method) Melting Pt (deg C): 255.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-010 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): 0.3896 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26369 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 : 2.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.256E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -14.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1075 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6154 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6122 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5799 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5068 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): 1.6E-008 Pa (1.2E-010 mm Hg) Log Koa (Koawin est ): 18.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 188 Octanol/air (Koa) model: 7.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 231.9244 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.607E+005 Log Koc: 5.206 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 = 2.684 (BCF = 482.6) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 2.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.961E+012 hours (2.484E+011 days) Half-Life from Model Lake : 6.502E+013 hours (2.709E+012 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 4.18e-006 1.11 1000 Water 3.69 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.29 3.89e+004 0 Persistence Time: 8.46e+003 hr
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