ChemSpider 2D Image | 2,4-Dinitrophenol | C6H4N2O5

2,4-Dinitrophenol

  • Molecular FormulaC6H4N2O5
  • Average mass184.106 Da
  • Monoisotopic mass184.012024 Da
  • ChemSpider ID1448

More details:



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

2,4-Dinitrophenol [ACD/IUPAC Name] [Wiki]
2,4-Dinitrophenol [German] [ACD/IUPAC Name]
2,4-Dinitrophénol [French] [ACD/IUPAC Name]
51-28-5 [RN]
a-Dinitrophenol
dinitrophenol [Wiki]
Phenol, 2,4-dinitro- [ACD/Index Name]
α-Dinitrophenol
[51-28-5]
More...

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

315508_SIGMA [DBID]
34334_RIEDEL [DBID]
42170_FLUKA [DBID]
AF-936/31262030 [DBID]
AI3-01535 [DBID]
AIDS019513 [DBID]
AIDS-019513 [DBID]
C02496 [DBID]
Caswell No. 392 [DBID]
CCRIS 3102 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Novochemy [NC-21624]
      yellow powder or crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 30 mg kg-1, IPR-RAT LD50 20 mg kg-1, SCU-RAT LD50 25 mg kg-1, ORL-MUS LD50 45 mg kg-1, IVN-DOG LD50 15 mg kg-1, SKN-GPG LD50 700 mg kg-1, ORL-BWD LD50 13 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth W-105909
      DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A15888
      GHS06; GHS08; GHS09 Biosynth W-105909
      H301; H311; H331; H373; H400 Biosynth W-105909
      P261; P273; P280; P301+P310; P311 Biosynth W-105909
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Drug Status:

      Martindale 28 Microsource [00330008]
    • Compound Source:

      synthetic Microsource [00330008]
  • Gas Chromatography
    • Retention Index (Kovats):

      1692 (estimated with error: 89) NIST Spectra mainlib_229206, replib_187297, replib_379267, replib_70382
    • Retention Index (Lee):

      257 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 51285; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      258.24 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 51285; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1492.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 51285; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1471 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 51285; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1507.4 (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: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 51285; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marriott, P.J.; Kinghorn, R.M.; Ong, R.; Morrison, P.; Haglund, P.; Harju, M., Comparison of thermal sweeper and cryogenic modulator technology for comprehensive gas chromatography, J. Hi. Res. Chromatogr., 23(3), 2000, 253-258.) NIST Spectra nist ri
      1549 (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: 300 C; End time: 4 min; Start time: 5 min; CAS no: 51285; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1500 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 51285; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      1512 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 51285; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 312.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 142.8±12.2 °C
Index of Refraction: 1.661
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.54
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 111.5±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) =  1.73
    Log Kow (Exper. database match) =  1.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    MP  (exp database):  115.5 deg C
    VP  (exp database):  3.90E-04 mm Hg at 20 deg C
    Subcooled liquid VP: 0.00306 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1971
       log Kow used: 1.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2790 mg/L (20 deg C)
        Exper. Ref:  SCHWARZENBACH,RP ET AL (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.18 mg/L
    Wat Sol (Exper. database match) =  2790.00
       Exper. Ref:  SCHWARZENBACH,RP ET AL (1988)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols (dinitro)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-008  atm-m3/mole
   Group Method:   4.55E-011  atm-m3/mole
   Exper Database: 8.60E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (exp database)
  Log Kaw used:  -5.454  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1656
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1219
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2024
 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):  0.408 Pa (0.00306 mm Hg)
  Log Koa (Koawin est  ): 7.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  3.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000266 
       Mackay model           :  0.000588 
       Octanol/air (Koa) model:  0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6606 E-12 cm3/molecule-sec
      Half-Life =    16.192 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.8
      Log Koc:  2.561 

 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 = 0.586 (BCF = 3.854)
       log Kow used: 1.67 (expkow database)

 Volatilization from Water:
    Henry LC:  8.6E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       9239  hours   (385 days)
    Half-Life from Model Lake : 1.009E+005  hours   (4204 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.781           389          1000       
   Water     31.1            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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