ChemSpider 2D Image | Methyl Yellow | C14H15N3

Methyl Yellow

  • Molecular FormulaC14H15N3
  • Average mass225.289 Da
  • Monoisotopic mass225.126602 Da
  • ChemSpider ID5829
  • Double-bond stereo - Double-bond stereo


More details:






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

4-(PHENYLAZO)-N,N-DIMETHYLANILINE
4-(Dimethylamino)azobenzene
4-(Dimethylamino)phenylazobenzene
4-(N,N-DIMETHYLAMINO)AZOBENZENE
4′-(dimethylamino)azobenzene
4′-dimethylaminoazobenzene
4-DIMETHYLAMINOAZOBENZENE
4-dimethylaminophenylazobenzene
60-11-7 [RN]
Aniline, N,N-dimethyl-p-(phenylazo)-
More...

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

C.I. 11020 [DBID]
AI3-08903 [DBID]
C03764 [DBID]
CBDivE_002921 [DBID]
CCRIS 251 [DBID]
CHEBI:17903 [DBID]
CI 11020 [DBID]
HSDB 2692 [DBID]
NCGC00090871-01 [DBID]
NSC 6236 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow to orange crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
      Yellow, leaf-shaped crystals. NIOSH BX7350000
    • Stability:

      Stable, but heat and light sensitive. Incompatible with strong oxidizing agents, strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 230 mg kg-1, ORL-RAT LD50 200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. Handle asa possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH BX7350000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH BX7350000
    • Symptoms:

      Enlarged liver; liver, kidney disturbance; contact dermatitis; cough, wheezing, dyspnea (breathing difficulty); bloody sputum; bronchial secretions; frequent urination, hematuria (blood in the urine), dysuria; [potential occupational carcinogen] NIOSH BX7350000
    • Target Organs:

      Skin, respiratory system, liver, kidneys, bladder Cancer Site [in animals: liver & bladder tumors] NIOSH BX7350000
    • Incompatibility:

      None reported NIOSH BX7350000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH BX7350000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1015] See Appendix B NIOSH BX7350000
  • Gas Chromatography
    • Retention Index (Kovats):

      1799 (estimated with error: 83) NIST Spectra mainlib_290734, replib_149711, replib_232955
    • Retention Index (Lee):

      366.03 (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: 60117; 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
      368.2 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 60117; 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: 1.0±0.1 g/cm3
Boiling Point: 371.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.2±23.2 °C
Index of Refraction: 1.567
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1059.01
ACD/KOC (pH 5.5): 5082.42
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1065.41
ACD/KOC (pH 7.4): 5113.13
Polar Surface Area: 28 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 219.4±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) =  4.29
    Log Kow (Exper. database match) =  4.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-005  (Modified Grain method)
    MP  (exp database):  117 deg C
    VP  (exp database):  7.00E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 5.69E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.463
       log Kow used: 4.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.23 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.211 mg/L
    Wat Sol (Exper. database match) =  0.23
       Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.538E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (exp database)
  Log Kaw used:  -5.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3213
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1681  (months      )
   Biowin4 (Primary Survey Model) :   3.1868  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0140
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0386
 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):  7.59E-005 Pa (5.69E-007 mm Hg)
  Log Koa (Koawin est  ): 9.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  0.000975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.588 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.0724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8571 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  910.3
      Log Koc:  2.959 

 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: 4.58 (expkow database)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3757  hours   (156.5 days)
    Half-Life from Model Lake : 4.111E+004  hours   (1713 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0416          1.71         1000       
   Water     11.4            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 1.88e+003 hr




                    

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