ChemSpider 2D Image | 4-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}aniline | C15H17N5O

4-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}aniline

  • Molecular FormulaC15H17N5O
  • Average mass283.328 Da
  • Monoisotopic mass283.143311 Da
  • ChemSpider ID2044771

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-aminophenyl)(4-(pyrimidin-2-yl)piperazin-1-yl)methanone
(4-Aminophenyl)[4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(4-Aminophenyl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(4-Aminophényl)[4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
4-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}aniline
885949-72-4 [RN]
Methanone, (4-aminophenyl)[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
(4-AMINO PHENYL)[4-(2-PYRIMIDINYL)PIPERAZINO]METHANONE
(4-aminophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
(4-aminophenyl)[4-(2-pyrimidinyl)piperazino]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03884053 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 562.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.2±32.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.87
    ACD/KOC (pH 5.5): 50.50
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.43
    ACD/KOC (pH 7.4): 65.67
    Polar Surface Area: 75 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 218.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-007 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):  390.9
       log Kow used: 0.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6198.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.807E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -12.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3838
   Biowin2 (Non-Linear Model)     :   0.0792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1291  (months      )
   Biowin4 (Primary Survey Model) :   3.2480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1102
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2325
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  2.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.2053 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.5
      Log Koc:  2.628 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+011  hours   (8.312E+009 days)
    Half-Life from Model Lake : 2.176E+012  hours   (9.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.74e-007       1.59         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0952          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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