ChemSpider 2D Image | 4-(4-Methylpiperazino)aniline | C11H17N3

4-(4-Methylpiperazino)aniline

  • Molecular FormulaC11H17N3
  • Average mass191.273 Da
  • Monoisotopic mass191.142242 Da
  • ChemSpider ID644315

More details:

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

16153-81-4 [RN]
4-(4-Methyl-1-piperazinyl)anilin [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperazinyl)aniline [ACD/IUPAC Name]
4-(4-Méthyl-1-pipérazinyl)aniline [French] [ACD/IUPAC Name]
4-(4-Methylpiperazin-1-yl)aniline
4-(4-methylpiperazin-1-yl)benzenamine
4-(4-Methylpiperazino)aniline
Benzenamine, 4-(4-methyl-1-piperazinyl)- [ACD/Index Name]
[16153-81-4] [RN]
[4-(4-methyl-1-piperazinyl)phenyl]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00172703 [DBID]
CCRIS 4693 [DBID]
MLS000557450 [DBID]
SDCCGMLS-0066262.P001 [DBID]
SMR000148366 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar H26684
      26-36/37/39-45 Alfa Aesar H26684
      8 Alfa Aesar H26684
      CORROSIVE Alfa Aesar H26684
      Danger Alfa Aesar H26684
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H26684
      H314-H302-H312-H332 Alfa Aesar H26684
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H26684

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

Density: 1.1±0.1 g/cm3
Boiling Point: 351.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 164.0±21.3 °C
Index of Refraction: 1.589
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -2.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.38
Polar Surface Area: 33 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 175.0±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000634 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):  9.488e+004
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5175e+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 :   8.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -9.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0122
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1319  (months      )
   Biowin4 (Primary Survey Model) :   2.8874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0721
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5328
 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):  0.0845 Pa (0.000634 mm Hg)
  Log Koa (Koawin est  ): 10.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  0.00472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.274 

 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): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  655.7
      Log Koc:  2.817 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.212E+007  hours   (3.838E+006 days)
    Half-Life from Model Lake : 1.005E+009  hours   (4.187E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.57e-005       0.828        1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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