ChemSpider 2D Image | AH2230000 | C8H6N2O6

AH2230000

  • Molecular FormulaC8H6N2O6
  • Average mass226.143 Da
  • Monoisotopic mass226.022583 Da
  • ChemSpider ID192195

More details:

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

(2,4-Dinitrophenyl)acetic acid [ACD/IUPAC Name]
(2,4-Dinitrophenyl)essigsäure [German] [ACD/IUPAC Name]
2,4-DINITROPHENYLACETIC ACID
211-398-2 [EINECS]
643-43-6 [RN]
Acide (2,4-dinitrophényl)acétique [French] [ACD/IUPAC Name]
AH2230000
Benzeneacetic acid, 2,4-dinitro- [ACD/Index Name]
(2,4-Dinitro-phenyl)-acetic acid
[643-43-6] [RN]
More...

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

MFCD00007227 [DBID]
209562_ALDRICH [DBID]
42200_FLUKA [DBID]
NCGC00013068 [DBID]
NCI60_006597 [DBID]
NCIStruc1_000234 [DBID]
NCIStruc2_000110 [DBID]
NSC6225 [DBID]
NSC-6225 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B22102
      36/37/38 Alfa Aesar B22102
      H315-H319-H335 Alfa Aesar B22102
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22102
      Warning Alfa Aesar B22102
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22102

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 430.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 191.8±13.0 °C
Index of Refraction: 1.637
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.23
ACD/LogD (pH 7.4): -2.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 140.6±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-007  (Modified Grain method)
    MP  (exp database):  172 deg C
    Subcooled liquid VP: 1.31E-005 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):  3986
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1725.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.941E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -10.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1572
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1857
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1866
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2710 E-12 cm3/molecule-sec
      Half-Life =     8.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.55
      Log Koc:  1.551 

 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: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.28E+009  hours   (5.332E+007 days)
    Half-Life from Model Lake : 1.396E+010  hours   (5.817E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.83e-006       202          1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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