ChemSpider 2D Image | 4,4'-diamino-3-methoxy-6-methylazobenzene | C14H16N4O

4,4'-diamino-3-methoxy-6-methylazobenzene

  • Molecular FormulaC14H16N4O
  • Average mass256.303 Da
  • Monoisotopic mass256.132416 Da
  • ChemSpider ID72601

  • Double-bond stereo - Double-bond stereo

More details:

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

Disperse black 2
4-((4-Aminophenyl)azo)-5-methyl-o-anisidine
4,4'-diamino-3-methoxy-6-methylazobenzene
4-[(E)-(4-Aminophenyl)diazenyl]-2-methoxy-5-methylanilin [German] [ACD/IUPAC Name]
4-[(E)-(4-Aminophenyl)diazenyl]-2-methoxy-5-methylaniline [ACD/IUPAC Name]
4-[(E)-(4-Aminophényl)diazényl]-2-méthoxy-5-méthylaniline [French] [ACD/IUPAC Name]
4-[2-(4-Aminophenyl)diazenyl]-2-methoxy-5-methylbenzenamine
6232-57-1 [RN]
Benzenamine, 4-((4-aminophenyl)azo)-2-methoxy-5-methyl-
Benzenamine, 4-[(E)-2-(4-aminophenyl)diazenyl]-2-methoxy-5-methyl- [ACD/Index Name]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 482.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 245.3±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 72.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 225.88
    ACD/KOC (pH 5.5): 1675.94
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 230.00
    ACD/KOC (pH 7.4): 1706.49
    Polar Surface Area: 86 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 208.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  26.65
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   2.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1028
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9295  (months      )
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1252
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5655
 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):  0.000339 Pa (2.54E-006 mm Hg)
  Log Koa (Koawin est  ): 14.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00886 
       Octanol/air (Koa) model:  40.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.9532 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1029
      Log Koc:  3.012 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.203E+008  hours   (1.751E+007 days)
    Half-Life from Model Lake : 4.585E+009  hours   (1.911E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.61e-005       1.83         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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