ChemSpider 2D Image | 5-(4-Aminophenyl)-2,4-cyclohexadiene-1,1,2-triamine | C12H16N4

5-(4-Aminophenyl)-2,4-cyclohexadiene-1,1,2-triamine

  • Molecular FormulaC12H16N4
  • Average mass216.282 Da
  • Monoisotopic mass216.137497 Da
  • ChemSpider ID9847695

More details:






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

2,4-Cyclohexadiene-1,1,2-triamine, 5-(4-aminophenyl)- [ACD/Index Name]
5-(4-Aminophenyl)-2,4-cyclohexadien-1,1,2-triamin [German] [ACD/IUPAC Name]
5-(4-Aminophenyl)-2,4-cyclohexadiene-1,1,2-triamine [ACD/IUPAC Name]
5-(4-Aminophényl)-2,4-cyclohexadiène-1,1,2-triamine [French] [ACD/IUPAC Name]
3,3-diaminobenzidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 438.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 248.4±25.6 °C
Index of Refraction: 1.672
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 8
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -4.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 176.6±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  5.13e+005
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   9.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.990E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -13.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.4102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1434
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1071
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  4.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.3534 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.965 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2853
      Log Koc:  3.455 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.96E+011  hours   (3.733E+010 days)
    Half-Life from Model Lake : 9.775E+012  hours   (4.073E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       1.44e-008       0.282        1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 979 hr




                    

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