ChemSpider 2D Image | 2-Nitro-p-phenylenediamine | C6H7N3O2

2-Nitro-p-phenylenediamine

  • Molecular FormulaC6H7N3O2
  • Average mass153.139 Da
  • Monoisotopic mass153.053833 Da
  • ChemSpider ID3542441

More details:

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

2-Nitro-p-phenylenediamine
1,4-Benzenediamine, 2-nitro- [ACD/Index Name]
1,4-Benzenediamine, 2-nitro-, labeled with carbon-14
1,4-Diamino-2-nitrobenzene
1,4-Diaminonitrobenzol [German]
183870-67-9 [RN]
226-164-5 [EINECS]
2-Nitro-1,4-benzenediamine [ACD/IUPAC Name]
2-Nitro-1,4-benzènediamine [French] [ACD/IUPAC Name]
2-Nitro-1,4-benzoldiamin [German] [ACD/IUPAC Name]
More...

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

2210195 [DBID]
73620_FLUKA [DBID]
AI3-52604 [DBID]
BR-47270 [DBID]
BRN 2210195 [DBID]
C.I. 76070 [DBID]
C014706 [DBID]
CCRIS 452 [DBID]
CCRIS 4693 [DBID]
CI 76070 [DBID]
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  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      138 °C TCI D0105
      134-137 °C Alfa Aesar
      137-140 °C OU Chemical Safety Data (No longer updated) More details
      135-139 °C Merck Millipore 3578, 820899
      138.5 °C Jean-Claude Bradley Open Melting Point Dataset 15313
      140 °C Jean-Claude Bradley Open Melting Point Dataset 25529
      134-137 °C Alfa Aesar B23477
      137-140 °C Parchem – fine & specialty chemicals 92277
      135-138 °C Sigma-Aldrich SIAL-73620
      135-138 °C Oakwood 078861
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      green, dark brown or black crystals or powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      36/37 Alfa Aesar B23477
      40-68 Alfa Aesar B23477
      H341-H351 Alfa Aesar B23477
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar B23477
      Safety glasses, gloves, good ventilation. Handle as a carcinogen. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B23477
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B23477

    • Chemical Class:

      A primary amino compound that is <ital>p</ital>-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is used in permanent hair colouring products (diluted 1:1 with an oxidising agent prior to application). ChEBI CHEBI:76394
      A primary amino compound that is p-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is used in perm anent hair colouring products (diluted 1:1 with an oxidising agent prior to application). ChEBI CHEBI:76394
      A primary amino compound that is p-phenylenediamine in which one of the hydrogens attached to the benzene ring is replaced by a nitro group. It is a cosmetic hair dye intermediate that is; used in pe rmanent hair colouring products (diluted 1:1 with an oxidising agent prior to application). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76394
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 385.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.9±22.3 °C
Index of Refraction: 1.708
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 67.49
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.78
ACD/KOC (pH 7.4): 72.31
Polar Surface Area: 98 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 77.9±3.0 dyne/cm
Molar Volume: 105.8±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) =  -2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  1e+006
       log Kow used: -2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81059 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.77  (KowWin est)
  Log Kaw used:  -19.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2067
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0464
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4435
 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):  6.41E-008 Pa (4.81E-010 mm Hg)
  Log Koa (Koawin est  ): 16.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.8 
       Octanol/air (Koa) model:  1.39E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7051 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.404 Hrs
   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    :  365.7
      Log Koc:  2.563 

 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: -2.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.904E+017  hours   (4.126E+016 days)
    Half-Life from Model Lake :  1.08E+019  hours   (4.502E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.59e-011       6.81         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


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