ChemSpider 2D Image | N,N-Diethyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}aniline | C19H27N5

N,N-Diethyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}aniline

  • Molecular FormulaC19H27N5
  • Average mass325.451 Da
  • Monoisotopic mass325.226654 Da
  • ChemSpider ID684575

More details:

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

Benzenamine, N,N-diethyl-4-[[4-(2-pyrimidinyl)-1-piperazinyl]methyl]- [ACD/Index Name]
N,N-Diethyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-{[4-(2-pyrimidinyl)-1-pipérazinyl]méthyl}aniline [French] [ACD/IUPAC Name]
415932-46-6 [RN]
AC1LFS15
AKOS000502430
ARONIS013884
diethyl(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenyl)amine
Diethyl-[4-(4-pyrimidin-2-yl-piperazin-1-ylmethyl)-phenyl]-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 488.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.2±31.5 °C
    Index of Refraction: 1.602
    Molar Refractivity: 99.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 3.56
    ACD/KOC (pH 5.5): 28.41
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 135.57
    ACD/KOC (pH 7.4): 1083.64
    Polar Surface Area: 36 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 288.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  104.9
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0232
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5142  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3302
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6510
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.9667 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.269 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.925E+004
      Log Koc:  4.284 

 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 = 1.939 (BCF = 86.82)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.78E+006  hours   (4.075E+005 days)
    Half-Life from Model Lake : 1.067E+008  hours   (4.445E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000348        0.776        1000       
   Water     5.09            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.456           3.89e+004    0          
     Persistence Time: 7.24e+003 hr

    Click to predict properties on the Chemicalize site


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