ChemSpider 2D Image | 4-(4-Benzyl-1-piperazinyl)-5-nitro-6-[4-(2-pyridinyl)-1-piperazinyl]pyrimidine | C24H28N8O2

4-(4-Benzyl-1-piperazinyl)-5-nitro-6-[4-(2-pyridinyl)-1-piperazinyl]pyrimidine

  • Molecular FormulaC24H28N8O2
  • Average mass460.531 Da
  • Monoisotopic mass460.233521 Da
  • ChemSpider ID3095712

More details:

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

4-(4-Benzyl-1-piperazinyl)-5-nitro-6-[4-(2-pyridinyl)-1-piperazinyl]pyrimidin [German] [ACD/IUPAC Name]
4-(4-Benzyl-1-piperazinyl)-5-nitro-6-[4-(2-pyridinyl)-1-piperazinyl]pyrimidine [ACD/IUPAC Name]
4-(4-Benzyl-1-pipérazinyl)-5-nitro-6-[4-(2-pyridinyl)-1-pipérazinyl]pyrimidine [French] [ACD/IUPAC Name]
4-(4-Benzylpiperazin-1-yl)-5-nitro-6-[4-(pyridin-2-yl)piperazin-1-yl]pyrimidine
Pyrimidine, 5-nitro-4-[4-(phenylmethyl)-1-piperazinyl]-6-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.4±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 15.03
ACD/KOC (pH 7.4): 90.38
Polar Surface Area: 97 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 350.1±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  761.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-022  (Modified Grain method)
    Subcooled liquid VP: 9.16E-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):  6127
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  457.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.775E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -30.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3197
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9678  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0160  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8588
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.9635
 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):  1.22E-016 Pa (9.16E-019 mm Hg)
  Log Koa (Koawin est  ): 30.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+010 
       Octanol/air (Koa) model:  8.57E+017 
   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 = 192.9454 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 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    :  4.326E+006
      Log Koc:  6.636 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.487E+028  hours   (3.12E+027 days)
    Half-Life from Model Lake : 8.168E+029  hours   (3.403E+028 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       4.08e-013       1.33         1000       
   Water     52.1            4.32e+003    1000       
   Soil      47.8            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

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