ChemSpider 2D Image | 2,4-Dinitroaniline | C6H5N3O4

2,4-Dinitroaniline

  • Molecular FormulaC6H5N3O4
  • Average mass183.122 Da
  • Monoisotopic mass183.028000 Da
  • ChemSpider ID7045

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

2,4-Dinitroanilin [German] [ACD/IUPAC Name]
2,4-Dinitroaniline [ACD/IUPAC Name]
2,4-Dinitroaniline [French] [ACD/IUPAC Name]
2,4-Dinitrobenzenamine
202-553-5 [EINECS]
97-02-9 [RN]
Benzenamine, 2,4-dinitro- [ACD/Index Name]
WNR BZ ENW [WLN]
1-Amino-2,4-dinitrobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45963_RIEDEL [DBID]
AI3-02920 [DBID]
BRN 0982999 [DBID]
C14713 [DBID]
CCRIS 2872 [DBID]
D193011_ALDRICH [DBID]
ghl.PDMitscherleg0.930 [DBID]
HSDB 1142 [DBID]
NCGC00091599-01 [DBID]
NCI-C60753 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 400.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.1±23.2 °C
Index of Refraction: 1.679
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.42
ACD/KOC (pH 5.5): 257.99
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.42
ACD/KOC (pH 7.4): 257.99
Polar Surface Area: 118 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 115.4±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  3.154e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3442.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -18.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1211
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1655
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3798
 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):  2.56E-008 Pa (1.92E-010 mm Hg)
  Log Koa (Koawin est  ): 17.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  9.02E+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 =   2.8763 E-12 cm3/molecule-sec
      Half-Life =     3.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.623 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    :  260.4
      Log Koc:  2.416 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.689E+016  hours   (4.037E+015 days)
    Half-Life from Model Lake : 1.057E+018  hours   (4.404E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.43e-010       89.3         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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