ChemSpider 2D Image | 2,6-Dimethyl-4-(2-methyl-2-propanyl)-3,5-dinitroaniline | C12H17N3O4

2,6-Dimethyl-4-(2-methyl-2-propanyl)-3,5-dinitroaniline

  • Molecular FormulaC12H17N3O4
  • Average mass267.281 Da
  • Monoisotopic mass267.121918 Da
  • ChemSpider ID160682

More details:

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

2,6-Dimethyl-4-(2-methyl-2-propanyl)-3,5-dinitroanilin [German] [ACD/IUPAC Name]
2,6-Dimethyl-4-(2-methyl-2-propanyl)-3,5-dinitroaniline [ACD/IUPAC Name]
2,6-Diméthyl-4-(2-méthyl-2-propanyl)-3,5-dinitroaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitro- [ACD/Index Name]
107342-55-2 [RN]
117710-03-9 [RN]
4-Amino musk xylene
4-AMINO-1-TERT-BUTYL-3,5-DIMETHYL-2,6-DINITROBENZENE
4-amino-MX
4-tert-butyl-2,6-dimethyl-3,5-dinitroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 429.2±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: 213.4±28.7 °C
    Index of Refraction: 1.582
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 296.01
    ACD/KOC (pH 5.5): 2044.38
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 296.01
    ACD/KOC (pH 7.4): 2044.40
    Polar Surface Area: 118 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 48.8±3.0 dyne/cm
    Molar Volume: 214.6±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-014  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  304.9
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -17.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0064
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9399  (months      )
   Biowin4 (Primary Survey Model) :   2.9534  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2888
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4100
 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):  4.16E-010 Pa (3.12E-012 mm Hg)
  Log Koa (Koawin est  ): 20.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E+003 
       Octanol/air (Koa) model:  2.86E+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 =   4.3991 E-12 cm3/molecule-sec
      Half-Life =     2.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.177 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    :  5403
      Log Koc:  3.733 

 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 = 0.911 (BCF = 8.156)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.717E+016  hours   (1.549E+015 days)
    Half-Life from Model Lake : 4.055E+017  hours   (1.69E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       8.05e-008       58.3         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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