ChemSpider 2D Image | 2,4-Dinitrodiphenylamine | C12H9N3O4

2,4-Dinitrodiphenylamine

  • Molecular FormulaC12H9N3O4
  • Average mass259.218 Da
  • Monoisotopic mass259.059296 Da
  • ChemSpider ID13153

More details:

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

2,4-Dinitrodiphenylamine
2,4-Dinitro-N-phenylanilin [German] [ACD/IUPAC Name]
2,4-Dinitro-N-phenylaniline [ACD/IUPAC Name]
2,4-Dinitro-N-phénylaniline [French] [ACD/IUPAC Name]
2,4-DINITRO-N-PHENYLBENZENAMINE
213-508-4 [EINECS]
961-68-2 [RN]
Benzenamine, 2,4-dinitro-N-phenyl- [ACD/Index Name]
MFCD00007223 [MDL number]
N1-phenyl-2,4-dinitroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8588595 [DBID]
JJ8825000 [DBID]
117994_ALDRICH [DBID]
45950_RIEDEL [DBID]
AI3-02914 [DBID]
BRN 1996954 [DBID]
C.I. 10340 [DBID]
NSC 6150 [DBID]
NSC6150 [DBID]
ZINC03860945 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 413.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.1±25.9 °C
Index of Refraction: 1.693
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 424.65
ACD/KOC (pH 5.5): 2646.96
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 424.65
ACD/KOC (pH 7.4): 2646.96
Polar Surface Area: 104 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 179.2±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-015  (Modified Grain method)
    Subcooled liquid VP: 2.14E-012 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):  1597
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -18.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2130
   Biowin2 (Non-Linear Model)     :   0.0355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3508
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6388
 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-010 Pa (2.14E-012 mm Hg)
  Log Koa (Koawin est  ): 20.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  2.65E+007 
   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 = 150.4707 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 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    :  1.097E+004
      Log Koc:  4.040 

 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 = 0.304 (BCF = 2.014)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.09E+017  hours   (8.706E+015 days)
    Half-Life from Model Lake :  2.28E+018  hours   (9.498E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.68e-008       1.71         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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