ChemSpider 2D Image | 2-(4-Methyl-1-piperazinyl)-5-nitrobenzaldehyde | C12H15N3O3

2-(4-Methyl-1-piperazinyl)-5-nitrobenzaldehyde

  • Molecular FormulaC12H15N3O3
  • Average mass249.266 Da
  • Monoisotopic mass249.111343 Da
  • ChemSpider ID2190299

More details:

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

2-(4-Methyl-1-piperazinyl)-5-nitrobenzaldehyd [German] [ACD/IUPAC Name]
2-(4-Methyl-1-piperazinyl)-5-nitrobenzaldehyde [ACD/IUPAC Name]
2-(4-Méthyl-1-pipérazinyl)-5-nitrobenzaldéhyde [French] [ACD/IUPAC Name]
2-(4-Methylpiperazino)-5-nitrobenzenecarbaldehyde
30742-63-3 [RN]
Benzaldehyde, 2-(4-methyl-1-piperazinyl)-5-nitro- [ACD/Index Name]
[30742-63-3] [RN]
2-(4-methylpiperazin-1-yl)-5-nitrobenzaldehyde
2-(4-Methyl-piperazin-1-yl)-5-nitro-benzaldehyde
2-(4-METHYLPIPERAZIN-1-YL)-5-NITROBENZENECARBALDEHYDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 418.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 206.7±28.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 68.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.07
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 5.63
    ACD/KOC (pH 7.4): 102.17
    Polar Surface Area: 69 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 196.3±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):  376.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    Subcooled liquid VP: 3.01E-005 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):  7835
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -10.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1979
   Biowin2 (Non-Linear Model)     :   0.4243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9914  (months      )
   Biowin4 (Primary Survey Model) :   3.0004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1287
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2510
 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):  0.00401 Pa (3.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000748 
       Octanol/air (Koa) model:  0.478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0263 
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9106 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.11
      Log Koc:  1.974 

 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 = 0.294 (BCF = 1.966)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.773E+009  hours   (1.572E+008 days)
    Half-Life from Model Lake : 4.116E+010  hours   (1.715E+009 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       2.49e-006       1.93         1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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