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Search term: MF = 'C_{8}H_{10}N_{4}O_{4}'
ChemSpider 2D Image | N,N'-Dimethyl-4,6-dinitro-1,3-benzenediamine | C8H10N4O4

N,N'-Dimethyl-4,6-dinitro-1,3-benzenediamine

  • Molecular FormulaC8H10N4O4
  • Average mass226.189 Da
  • Monoisotopic mass226.070206 Da
  • ChemSpider ID247447

More details:

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

1,3-Benzenediamine, N1,N3-dimethyl-4,6-dinitro- [ACD/Index Name]
N,N'-Dimethyl-4,6-dinitro-1,3-benzenediamine [ACD/IUPAC Name]
N,N'-Diméthyl-4,6-dinitro-1,3-benzènediamine [French] [ACD/IUPAC Name]
N,N'-Dimethyl-4,6-dinitro-1,3-benzoldiamin [German] [ACD/IUPAC Name]
2873-62-3 [RN]
methyl[5-(methylamino)-2,4-dinitrophenyl]amine
n,n'-dimethyl-4,6-dinitrobenzene-1,3-diamine

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

NSC133394 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 429.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.2±28.7 °C
Index of Refraction: 1.697
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.50
ACD/KOC (pH 5.5): 1283.66
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.50
ACD/KOC (pH 7.4): 1283.66
Polar Surface Area: 116 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 152.0±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) =  -1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-013  (Modified Grain method)
    Subcooled liquid VP: 3.52E-011 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):  3.932e+005
       log Kow used: -1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1821.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.28  (KowWin est)
  Log Kaw used:  -19.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1332
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4588
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7213
 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):  4.69E-009 Pa (3.52E-011 mm Hg)
  Log Koa (Koawin est  ): 18.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  639 
       Octanol/air (Koa) model:  1.03E+006 
   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 =  27.4664 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.673 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    :  907.1
      Log Koc:  2.958 

 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: -1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.884E+018  hours   (1.202E+017 days)
    Half-Life from Model Lake : 3.146E+019  hours   (1.311E+018 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       1.59e-010       9.35         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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