ChemSpider 2D Image | CU5957500 | C7H4N2O5

CU5957500

  • Molecular FormulaC7H4N2O5
  • Average mass196.117 Da
  • Monoisotopic mass196.012024 Da
  • ChemSpider ID62293

More details:

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

2,6-Dinitrobenzaldehyd [German] [ACD/IUPAC Name]
2,6-Dinitrobenzaldehyde [ACD/IUPAC Name]
2,6-Dinitrobenzaldéhyde [French] [ACD/IUPAC Name]
2,6-Dinitrobenzolcarbaldehyd
210-113-9 [EINECS]
606-31-5 [RN]
Benzaldehyde, 2,6-dinitro- [ACD/Index Name]
CU5957500
MFCD00007133
"2,6-DINITROBENZALDEHYDE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2113951 [DBID]
117501_ALDRICH [DBID]
41900_FLUKA [DBID]
BRN 2113951 [DBID]
CCRIS 3033 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 363.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 192.1±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: 1.78
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.31
ACD/KOC (pH 5.5): 171.81
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.31
ACD/KOC (pH 7.4): 171.81
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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000244 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):  1323
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1532.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-010  atm-m3/mole
   Group Method:   1.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.983E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3287
   Biowin2 (Non-Linear Model)     :   0.9158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1896
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2442
 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):  0.0325 Pa (0.000244 mm Hg)
  Log Koa (Koawin est  ): 9.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-005 
       Octanol/air (Koa) model:  0.000643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00332 
       Mackay model           :  0.00732 
       Octanol/air (Koa) model:  0.0489 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8934 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.28
      Log Koc:  1.656 

 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 = 0.336 (BCF = 2.168)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.226E+005  hours   (1.761E+004 days)
    Half-Life from Model Lake : 4.611E+006  hours   (1.921E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0228          15.2         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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