ChemSpider 2D Image | 3-Nitrophthalic acid | C8H5NO6

3-Nitrophthalic acid

  • Molecular FormulaC8H5NO6
  • Average mass211.128 Da
  • Monoisotopic mass211.011688 Da
  • ChemSpider ID62265

More details:






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

1,2-Benzenedicarboxylic acid, 3-nitro- [ACD/Index Name]
210-030-8 [EINECS]
3-nitrobenzene-1,2-dicarboxylic acid
3-Nitrophthalic acid [ACD/IUPAC Name]
3-Nitrophthalsäure [German] [ACD/IUPAC Name]
603-11-2 [RN]
Acide 3-nitrophtalique [French] [ACD/IUPAC Name]
MFCD00007138 [MDL number]
3-nitro-1,2-benzenedicarboxyilic acid
3-Nitro-1,2-benzenedicarboxylic acid
More...

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

137820_ALDRICH [DBID]
369306_ALDRICH [DBID]
73760_FLUKA [DBID]
AI3-02074 [DBID]
AIDS019415 [DBID]
AIDS-019415 [DBID]
CCRIS 4693 [DBID]
NSC 3120 [DBID]
NSC3120 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      pale yellow crystals Oxford University Chemical Safety Data (No longer updated) More details
      White Powder Novochemy [NC-14063]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy [NC-14063]
      26-37 Alfa Aesar A14281
      36/37/38 Alfa Aesar A14281
      36/37/38 Novochemy [NC-14063]
      Danger Biosynth W-105264
      GHS05; GHS07 Biosynth W-105264
      GHS07; GHS09 Novochemy [NC-14063]
      H315; H318; H335 Biosynth W-105264
      H315-H319-H335 Alfa Aesar A14281
      H332; H403 Novochemy [NC-14063]
      Irritant SynQuest 4654-1-30
      P261; P280; P305+P351+P338 Biosynth W-105264
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14281
      P301+P310; P337+P313 Novochemy [NC-14063]
      R52/53 Novochemy [NC-14063]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14281
      Warning Novochemy [NC-14063]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14281
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point: 441.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 199.4±15.8 °C
Index of Refraction: 1.660
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -2.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 88.1±3.0 dyne/cm
Molar Volume: 126.3±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) =  0.89
    Log Kow (Exper. database match) =  0.75
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-008  (Modified Grain method)
    MP  (exp database):  214 dec deg C
    Subcooled liquid VP: 5.6E-006 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):  3573
       log Kow used: 0.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.01e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15168 mg/L
    Wat Sol (Exper. database match) =  20100.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-015  atm-m3/mole
   Group Method:   3.22E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.237E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (exp database)
  Log Kaw used:  -12.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6957
   Biowin2 (Non-Linear Model)     :   0.9127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6750
   Biowin6 (MITI Non-Linear Model):   0.3268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8669
 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):  0.000747 Pa (5.6E-006 mm Hg)
  Log Koa (Koawin est  ): 13.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00402 
       Octanol/air (Koa) model:  3.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0646 E-12 cm3/molecule-sec
      Half-Life =    10.047 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.01
      Log Koc:  1.935 

 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: 0.75 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.642E+011  hours   (1.101E+010 days)
    Half-Life from Model Lake : 2.882E+012  hours   (1.201E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.97e-008       241          1000       
   Water     42.9            900          1000       
   Soil      57              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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