ChemSpider 2D Image | 4-[(E)-(4-Amino-2-chlorophenyl)diazenyl]-N,N-dimethylaniline | C14H15ClN4

4-[(E)-(4-Amino-2-chlorophenyl)diazenyl]-N,N-dimethylaniline

  • Molecular FormulaC14H15ClN4
  • Average mass274.749 Da
  • Monoisotopic mass274.098511 Da
  • ChemSpider ID2506880

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(4-Amino-2-chlorophenyl)diazenyl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(E)-(4-Amino-2-chlorophényl)diazényl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-[(E)-(4-Amino-2-chlorphenyl)diazenyl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[2-(4-Amino-2-chlorophenyl)diazenyl]-N,N-dimethylbenzenamine
6054-51-9 [RN]
Benzenamine, 4-[(E)-2-(4-amino-2-chlorophenyl)diazenyl]-N,N-dimethyl- [ACD/Index Name]
(E)-4-((4-amino-2-chlorophenyl)diazenyl)-N,N-dimethylaniline
3-CHLORO-4-(4-DIMETHYLAMINOPHENYL)DIAZENYLANILINE
N-{4-[(4-amino-2-chlorophenyl)diazenyl]phenyl}-N,N-dimethylamine
QRZUKOYFMGBEDW-UHFFFAOYSA-N

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

AA-516/30054054 [DBID]
ZINC04114008 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 467.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.6±27.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 78.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1642.70
    ACD/KOC (pH 5.5): 6953.79
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1656.87
    ACD/KOC (pH 7.4): 7013.75
    Polar Surface Area: 54 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 225.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  2.36
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2465
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6953  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3291
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7460
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 12.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  1.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.0926 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2437
      Log Koc:  3.387 

 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: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+007  hours   (6.607E+005 days)
    Half-Life from Model Lake :  1.73E+008  hours   (7.208E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000111        1.43         1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.83            3.89e+004    0          
     Persistence Time: 8.08e+003 hr

    Click to predict properties on the Chemicalize site


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