ChemSpider 2D Image | 6-(4-Methyl-1-piperazinyl)-5-nitro-N~2~-phenyl-2,4-pyrimidinediamine | C15H19N7O2

6-(4-Methyl-1-piperazinyl)-5-nitro-N2-phenyl-2,4-pyrimidinediamine

  • Molecular FormulaC15H19N7O2
  • Average mass329.357 Da
  • Monoisotopic mass329.160034 Da
  • ChemSpider ID3756102

More details:

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

2,4-Pyrimidinediamine, 6-(4-methyl-1-piperazinyl)-5-nitro-N2-phenyl- [ACD/Index Name]
6-(4-Methyl-1-piperazinyl)-5-nitro-N2-phenyl-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-(4-Methyl-1-piperazinyl)-5-nitro-N2-phenyl-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-(4-Méthyl-1-pipérazinyl)-5-nitro-N2-phényl-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
[4-amino-6-(4-methylpiperazino)-5-nitro-pyrimidin-2-yl]-phenyl-amine
6-(4-methylpiperazin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
6-(4-methylpiperazin-1-yl)-5-nitro-N2-phenylpyrimidine-2,4-diamine
676154-82-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 592.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.3±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 3.38
    ACD/KOC (pH 5.5): 46.31
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.55
    ACD/KOC (pH 7.4): 336.02
    Polar Surface Area: 116 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 74.6±3.0 dyne/cm
    Molar Volume: 239.4±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-018  (Modified Grain method)
    Subcooled liquid VP: 2.76E-015 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: -1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92934 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 :   3.59E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -24.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1597
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7116  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5832  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6446
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1256
 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):  3.68E-013 Pa (2.76E-015 mm Hg)
  Log Koa (Koawin est  ): 23.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+006 
       Octanol/air (Koa) model:  6.07E+010 
   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 = 310.0009 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.842 Min
   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    :  2.496E+004
      Log Koc:  4.397 

 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: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.964E+023  hours   (1.235E+022 days)
    Half-Life from Model Lake : 3.234E+024  hours   (1.347E+023 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       2.15e-011       0.828        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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