Found 111 results

Search term: MF = 'C_{24}H_{28}N_{8}O_{2}'

ChemSpider 2D Image | 5-Nitro-2,6-bis(4-phenyl-1-piperazinyl)-4-pyrimidinamine | C24H28N8O2

5-Nitro-2,6-bis(4-phenyl-1-piperazinyl)-4-pyrimidinamine

  • Molecular FormulaC24H28N8O2
  • Average mass460.531 Da
  • Monoisotopic mass460.233521 Da
  • ChemSpider ID4015777

More details:






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

4-Pyrimidinamine, 5-nitro-2,6-bis(4-phenyl-1-piperazinyl)- [ACD/Index Name]
5-Nitro-2,6-bis(4-phenyl-1-piperazinyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-Nitro-2,6-bis(4-phenyl-1-piperazinyl)-4-pyrimidinamine [ACD/IUPAC Name]
5-Nitro-2,6-bis(4-phényl-1-pipérazinyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
327084-20-8 [RN]
5-nitro-2,6-bis(4-phenylpiperazin-1-yl)pyrimidin-4-amine
5-Nitro-2,6-bis-(4-phenyl-piperazin-1-yl)-pyrimidin-4-ylamine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 742.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 402.8±35.7 °C
Index of Refraction: 1.675
Molar Refractivity: 129.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 136.65
ACD/KOC (pH 5.5): 585.35
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1408.90
ACD/KOC (pH 7.4): 6034.98
Polar Surface Area: 111 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 345.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-023  (Modified Grain method)
    Subcooled liquid VP: 1.33E-019 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):  100.5
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -25.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2708
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0691  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9312  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9273
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.6569
 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):  1.77E-017 Pa (1.33E-019 mm Hg)
  Log Koa (Koawin est  ): 27.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+011 
       Octanol/air (Koa) model:  2.5E+014 
   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 = 285.4722 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.977 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    :  5.162E+006
      Log Koc:  6.713 

 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 = 0.290 (BCF = 1.95)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.688E+024  hours   (1.12E+023 days)
    Half-Life from Model Lake : 2.932E+025  hours   (1.222E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.13e-008       0.899        1000       
   Water     42.2            4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 1.87e+003 hr




                    

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