ChemSpider 2D Image | 6-(4-Benzyl-1-piperazinyl)-5-nitro-4-pyrimidinamine | C15H18N6O2

6-(4-Benzyl-1-piperazinyl)-5-nitro-4-pyrimidinamine

  • Molecular FormulaC15H18N6O2
  • Average mass314.342 Da
  • Monoisotopic mass314.149109 Da
  • ChemSpider ID2233504

More details:

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

4-Pyrimidinamine, 5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
6-(4-Benzyl-1-piperazinyl)-5-nitro-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-(4-Benzyl-1-piperazinyl)-5-nitro-4-pyrimidinamine [ACD/IUPAC Name]
6-(4-Benzyl-1-pipérazinyl)-5-nitro-4-pyrimidinamine [French] [ACD/IUPAC Name]
6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-amine
450345-92-3 [RN]
6-(4-Benzyl-piperazin-1-yl)-5-nitro-pyrimidin-4-ylamine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 540.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.7±30.1 °C
    Index of Refraction: 1.666
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 29.04
    ACD/KOC (pH 5.5): 307.24
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 64.98
    ACD/KOC (pH 7.4): 687.50
    Polar Surface Area: 104 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 73.0±3.0 dyne/cm
    Molar Volume: 231.6±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) =  -1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-017  (Modified Grain method)
    Subcooled liquid VP: 1.36E-014 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):  1e+006
       log Kow used: -1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0305e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.89  (KowWin est)
  Log Kaw used:  -25.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0812
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8797  (months      )
   Biowin4 (Primary Survey Model) :   2.7133  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4901
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8709
 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):  1.81E-012 Pa (1.36E-014 mm Hg)
  Log Koa (Koawin est  ): 23.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+006 
       Octanol/air (Koa) model:  1.85E+011 
   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 = 122.3994 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 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    :  1.541E+004
      Log Koc:  4.188 

 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: -1.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.481E+024  hours   (1.034E+023 days)
    Half-Life from Model Lake : 2.707E+025  hours   (1.128E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.18e-013       2.1          1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement