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ChemSpider 2D Image | 3,5-Dinitro-2-hydroxybenzoic acid | C7H4N2O7

3,5-Dinitro-2-hydroxybenzoic acid

  • Molecular FormulaC7H4N2O7
  • Average mass228.116 Da
  • Monoisotopic mass228.001846 Da
  • ChemSpider ID11380

More details:






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

3,5-Dinitro-2-hydroxybenzoic acid [Wiki]
210-204-3 [EINECS]
2-Hydroxy-3,5-dinitrobenzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-3,5-dinitrobenzoic acid [ACD/IUPAC Name]
3,5-Dinitrosalicylate
3,5-Dinitrosalicylic acid
609-99-4 [RN]
Acide 2-hydroxy-3,5-dinitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-3,5-dinitro- [ACD/Index Name]
DNS
More...

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

128848_ALDRICH [DBID]
AI3-15341 [DBID]
BRN 2220661 [DBID]
C11319 [DBID]
CCRIS 4693 [DBID]
D0550_SIGMA [DBID]
NSC 181 [DBID]
NSC181 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details
      yellow powder Novochemy [NC-14124]
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong bases,strong acids. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 270 mg kg-1, ORL-RAT LD50 860 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-14124]
      20/21/36/37/39 Novochemy [NC-14124]
      22-36/37/38 Alfa Aesar A16988
      26-36/37-60 Alfa Aesar A16988
      GHS07 Biosynth W-105211
      GHS07; GHS09 Novochemy [NC-14124]
      H302; H315; H335 Biosynth W-105211
      H302-H315-H319-H335 Alfa Aesar A16988
      H332; H403 Novochemy [NC-14124]
      Harmful/Irritant SynQuest 4654-1-56
      IRRITANT Matrix Scientific 090560
      Irritant SynQuest 4654-1-56
      P261 Biosynth W-105211
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16988
      P301+P310; P337+P313 Novochemy [NC-14124]
      R52/53 Novochemy [NC-14124]
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A16988
      Warning Biosynth W-105211
      Warning Novochemy [NC-14124]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A16988
    • Chemical Class:

      A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C<bond>2 </bond>O) in reducing sugars. ChEBI CHEBI:53648
      A monohydroxybenzoic acid consisting of 2-hydroxybenzoic acid having nitro substituents at the 3- and 5-positions. It is used in colorimetric testing for the presence of free carbonyl groups (C2; O) i n reducing sugars. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53648
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 387.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 173.8±16.3 °C
Index of Refraction: 1.704
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 103.1±3.0 dyne/cm
Molar Volume: 124.1±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) =  2.46
    Log Kow (Exper. database match) =  1.71
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-008  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 6.98E-007 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):  1079
       log Kow used: 1.71 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.965 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols (dinitro)-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-010  atm-m3/mole
   Group Method:   3.88E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.176E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (exp database)
  Log Kaw used:  -7.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3215
   Biowin2 (Non-Linear Model)     :   0.1282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1159
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5634
 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):  9.31E-005 Pa (6.98E-007 mm Hg)
  Log Koa (Koawin est  ): 9.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.000441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6628 E-12 cm3/molecule-sec
      Half-Life =    16.138 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): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.53
      Log Koc:  1.512 

 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: 1.71 (expkow database)

 Volatilization from Water:
    Henry LC:  6.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+006  hours   (5.271E+004 days)
    Half-Life from Model Lake :  1.38E+007  hours   (5.75E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0176          387          1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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