ChemSpider 2D Image | CU5957000 | C7H4N2O5

CU5957000

  • Molecular FormulaC7H4N2O5
  • Average mass196.117 Da
  • Monoisotopic mass196.012024 Da
  • ChemSpider ID61548

More details:



Featured data source



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

2,4-Dinitrobenzaldehyd [German] [ACD/IUPAC Name]
2,4-Dinitrobenzaldehyde [ACD/IUPAC Name]
2,4-Dinitrobenzaldéhyde [French] [ACD/IUPAC Name]
208-440-7 [EINECS]
528-75-6 [RN]
Benzaldehyde, 2,4-dinitro- [ACD/Index Name]
CU5957000
MFCD00013376 [MDL number]
"2,4-DINITROBENZALDEHYDE"|"2,4-DINITROBENZALDEHYDE"
[528-75-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZAC919YU3Z [DBID]
BRN 1878706 [DBID]
CCRIS 2684 [DBID]
CCRIS 4693 [DBID]
CS-002/03852018 [DBID]
D193607_ALDRICH [DBID]
NSC 36948 [DBID]
NSC36948 [DBID]
UNII:ZAC919YU3Z [DBID]
UNII-ZAC919YU3Z [DBID]
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  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      65-68 °C Alfa Aesar
      67 °C Jean-Claude Bradley Open Melting Point Dataset 1546
      66 °C Jean-Claude Bradley Open Melting Point Dataset 14447
      72 °C Jean-Claude Bradley Open Melting Point Dataset 23239
      65-68 °C Alfa Aesar A15452
      66-70 °C Oakwood 002435
    • Experimental Boiling Point:

      190 deg C / 10 mm (374.4557 °C / 760 mmHg) Alfa Aesar
      190 °C / 10 mm (374.4557 °C / 760 mmHg) Alfa Aesar A15452
      190 °C / 10 mm (374.4557 °C / 760 mmHg) Oakwood 002435
  • Miscellaneous
    • Safety:

      26-36/37 Alfa Aesar A15452
      36/37/38-68 Alfa Aesar A15452
      H341-H315-H319-H335 Alfa Aesar A15452
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar A15452
      Warning Alfa Aesar A15452
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A15452
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15452
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 339.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 202.5±17.9 °C
Index of Refraction: 1.661
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.66
ACD/KOC (pH 5.5): 163.13
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.66
ACD/KOC (pH 7.4): 163.13
Polar Surface Area: 109 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 124.8±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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-012  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  9.9e+004
       log Kow used: -0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5301.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.816E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -17.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6333
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3649
   Biowin6 (MITI Non-Linear Model):   0.0989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0206
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 16.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  1.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9044 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.74
      Log Koc:  1.502 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+016  hours   (5.926E+014 days)
    Half-Life from Model Lake : 1.551E+017  hours   (6.465E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.68e-009       15.2         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

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