ChemSpider 2D Image | MFCD01066596 | C18H23N5

MFCD01066596

  • Molecular FormulaC18H23N5
  • Average mass309.409 Da
  • Monoisotopic mass309.195343 Da
  • ChemSpider ID4499907

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinamine, N-[(1E)-[4-(dimethylamino)phenyl]methylene]-4-(2-pyridinyl)- [ACD/Index Name]
MFCD01066596
N,N-Dimethyl-4-[(E)-{[4-(2-pyridinyl)-1-piperazinyl]imino}methyl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(E)-{[4-(2-pyridinyl)-1-piperazinyl]imino}methyl]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[(E)-{[4-(2-pyridinyl)-1-pipérazinyl]imino}méthyl]aniline [French] [ACD/IUPAC Name]
N-{(E)-[4-(Dimethylamino)phenyl]methylene}-4-(pyridin-2-yl)piperazin-1-amine
{4-[(1E)-2-(4-(2-pyridyl)piperazinyl)-2-azavinyl]phenyl}dimethylamine
307329-17-5 [RN]
N-(4-(DIMETHYLAMINO)BENZYLIDENE)-4-(2-PYRIDINYL)-1-PIPERAZINAMINE
N,N-dimethyl-4-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033047.P001 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 519.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 268.0±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 95.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.19
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 7.27
    ACD/KOC (pH 7.4): 70.27
    Polar Surface Area: 35 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 276.9±7.0 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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-008  (Modified Grain method)
    Subcooled liquid VP: 2.55E-006 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):  31.84
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.270E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -11.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0352
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7916  (months      )
   Biowin4 (Primary Survey Model) :   2.8066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2758
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0421
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 14.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.2057 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.168E+005
      Log Koc:  5.067 

 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 = 1.582 (BCF = 38.2)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.023E+010  hours   (8.431E+008 days)
    Half-Life from Model Lake : 2.207E+011  hours   (9.197E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       3.69e-007       1.04         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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