ChemSpider 2D Image | N,N,N',N'-Tetramethyl-2,4,6-trinitro-1,3-benzenediamine | C10H13N5O6

N,N,N',N'-Tetramethyl-2,4,6-trinitro-1,3-benzenediamine

  • Molecular FormulaC10H13N5O6
  • Average mass299.240 Da
  • Monoisotopic mass299.086578 Da
  • ChemSpider ID3629716

More details:

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

1,3-Benzenediamine, N1,N1,N3,N3-tetramethyl-2,4,6-trinitro- [ACD/Index Name]
N,N,N',N'-Tetramethyl-2,4,6-trinitro-1,3-benzenediamine [ACD/IUPAC Name]
N,N,N',N'-Tétraméthyl-2,4,6-trinitro-1,3-benzènediamine [French] [ACD/IUPAC Name]
N,N,N',N'-Tetramethyl-2,4,6-trinitro-1,3-benzoldiamin [German] [ACD/IUPAC Name]
[3-(dimethylamino)-2,4,6-trinitrophenyl]dimethylamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 461.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.0±28.7 °C
Index of Refraction: 1.664
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.08
ACD/KOC (pH 5.5): 425.90
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.08
ACD/KOC (pH 7.4): 425.90
Polar Surface Area: 144 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 200.9±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-015  (Modified Grain method)
    Subcooled liquid VP: 5.52E-013 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):  8612
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.854E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -18.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4160
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6869  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6218  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7254
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5932
 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):  7.36E-011 Pa (5.52E-013 mm Hg)
  Log Koa (Koawin est  ): 18.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+004 
       Octanol/air (Koa) model:  8.18E+005 
   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 =   5.0677 E-12 cm3/molecule-sec
      Half-Life =     2.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.327 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    :  1533
      Log Koc:  3.185 

 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: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.14E+016  hours   (3.808E+015 days)
    Half-Life from Model Lake : 9.971E+017  hours   (4.154E+016 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       2.69e-007       50.7         1000       
   Water     52.8            4.32e+003    1000       
   Soil      47.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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