ChemSpider 2D Image | Oxalic acid p-phenylenediamine | C6H8N2

Oxalic acid p-phenylenediamine

  • Molecular FormulaC6H8N2
  • Average mass108.141 Da
  • Monoisotopic mass108.068748 Da
  • ChemSpider ID13835179

More details:



Featured data source



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

Oxalic acid p-phenylenediamine
1,4-Benzenediamine [ACD/Index Name] [ACD/IUPAC Name]
1,4-Benzènediamine [French] [ACD/IUPAC Name]
1,4-Benzoldiamin [German] [ACD/IUPAC Name]
1,4-Diaminobenzene
1,4-phenyldiamine
1,4-Phenylenediamine
106-50-3 [RN]
203-404-7 [EINECS]
4-Aminoaniline
More...

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

CHEBI:51403 [DBID]
275158_ALDRICH [DBID]
561126_ALDRICH [DBID]
78429_FLUKA [DBID]
AI3-52607 [DBID]
BRN 0471357 [DBID]
C.I. 76025 [DBID]
C.I. 76061 [DBID]
C.I. 76076 [DBID]
C02454 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30784]
      white to purple crystals Oxford University Chemical Safety Data (No longer updated) More details
      White to slightly red, crystalline solid. NIOSH SS8050000
    • Stability:

      Stable, but oxidizes when exposed to air. Incompatible with oxidizing agents.Store under inert atmosphere. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 80 mg kg-1, IPR-RAT LD50 37 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-30784]
      20/21/36/37/39 Novochemy [NC-30784]
      23/24/25-36-43-50/53 Alfa Aesar A15680
      28-36/37-45-60-61 Alfa Aesar A15680
      6.1 Alfa Aesar A15680
      Danger Alfa Aesar A15680
      DANGER: POISON, causes CNS injury Alfa Aesar A15680
      GHS07; GHS09 Novochemy [NC-30784]
      H301-H311-H330-H400-H410-H319-H317 Alfa Aesar A15680
      H332; H403 Novochemy [NC-30784]
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A15680
      P305+P351+P338; P376; P270 Novochemy [NC-30784]
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T,N Abblis Chemicals AB1002877
      Toxic/Store under Nitrogen SynQuest 3630-1-09
      Warning Novochemy [NC-30784]
      Xn Novochemy [NC-30784]
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SS8050000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH SS8050000
    • Symptoms:

      Irritation pharynx, larynx; bronchial asthma; sensitization dermatitis NIOSH SS8050000
    • Target Organs:

      respiratory system, skin NIOSH SS8050000
    • Incompatibility:

      Strong oxidizers NIOSH SS8050000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily NIOSH SS8050000
    • Exposure Limits:

      NIOSH REL : TWA 0.1 mg/m 3 [skin] OSHA PEL : TWA 0.1 mg/m 3 [skin] NIOSH SS8050000
    • Chemical Class:

      A phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. ChEBI CHEBI:51403
  • Gas Chromatography
    • Retention Index (Kovats):

      1304 (estimated with error: 83) NIST Spectra mainlib_291211, replib_164959
    • Retention Index (Lee):

      212.86 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 106503; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 267.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 135.9±19.3 °C
Index of Refraction: 1.661
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.22
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.94
Polar Surface Area: 52 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 94.0±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) =  -0.39
    Log Kow (Exper. database match) =  -0.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000655  (Modified Grain method)
    MP  (exp database):  146 deg C
    BP  (exp database):  267 deg C
    Subcooled liquid VP: 0.0111 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):  1.99e+005
       log Kow used: -0.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.7e+004 mg/L (23 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41093 mg/L
    Wat Sol (Exper. database match) =  37000.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-010  atm-m3/mole
   Group Method:   8.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.683E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (exp database)
  Log Kaw used:  -7.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2286
   Biowin2 (Non-Linear Model)     :   0.0878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1079
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1013
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 7.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  4.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.000357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3599 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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: -0.30 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.856E+005  hours   (2.857E+004 days)
    Half-Life from Model Lake :  7.48E+006  hours   (3.117E+005 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       0.0112          1.46         1000       
   Water     46.8            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 919 hr




                    

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