ChemSpider 2D Image | N-(imidazolidin-2-ylidene)-N'-[4-(imidazolidin-2-ylideneamino)phenyl]benzene-1,4-diamine | C18H21N7

N-(imidazolidin-2-ylidene)-N'-[4-(imidazolidin-2-ylideneamino)phenyl]benzene-1,4-diamine

  • Molecular FormulaC18H21N7
  • Average mass335.406 Da
  • Monoisotopic mass335.185852 Da
  • ChemSpider ID8195432

More details:






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

1,4-Benzenediamine, N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-[4-[(4,5-dihydro-1H-imidazol-2-yl)amino]phenyl]- [ACD/Index Name]
1,4-benzenediamine, N1-2-imidazolidinylidene-N4-[4-(2-imidazolidinylideneamino)phenyl]-
N-(4,5-Dihydro-1H-imidazol-2-yl)-N'-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,4-benzenediamine [ACD/IUPAC Name]
N-(4,5-Dihydro-1H-imidazol-2-yl)-N'-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phényl]-1,4-benzènediamine [French] [ACD/IUPAC Name]
N-(4,5-Dihydro-1H-imidazol-2-yl)-N'-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N-(imidazolidin-2-ylidene)-N'-[4-(imidazolidin-2-ylideneamino)phenyl]benzene-1,4-diamine
N1-(4,5-Dihydro-1h-Imidazol-2-Yl)-N4-(4-((4,5-Dihydro-1h-Imidazol-2-Yl)amino)phenyl)benzene-1,4-Diamine
N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-(4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl)benzene-1,4-diamine
N1-(imidazolidin-2-ylidene)-N4-(4-(imidazolidin-2-ylideneamino)phenyl)benzene-1,4-diamine
N-4,5-dihydro-1H-imidazol-2-yl-N'-[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 530.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.4±32.9 °C
Index of Refraction: 1.734
Molar Refractivity: 96.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -3.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 241.2±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-013  (Modified Grain method)
    Subcooled liquid VP: 1.51E-010 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):  3240
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.620E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -20.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1134
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0531  (months      )
   Biowin4 (Primary Survey Model) :   3.0387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6141
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2409
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 21.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  5.94E+008 
   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 = 341.1461 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.574 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    :  4.646E+005
      Log Koc:  5.667 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.942E+019  hours   (1.643E+018 days)
    Half-Life from Model Lake : 4.301E+020  hours   (1.792E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.12e-012       0.752        1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr




                    

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