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Search term: MF = 'C_{15}H_{14}N_{4}O_{6}'
ChemSpider 2D Image | p-Tolyl-[2-(2,4,6-trinitro-phenyl)-ethyl]-amine | C15H14N4O6

p-Tolyl-[2-(2,4,6-trinitro-phenyl)-ethyl]-amine

  • Molecular FormulaC15H14N4O6
  • Average mass346.295 Da
  • Monoisotopic mass346.091339 Da
  • ChemSpider ID3002869

More details:

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

4-Methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]anilin [German] [ACD/IUPAC Name]
4-Methyl-N-[2-(2,4,6-trinitrophenyl)ethyl]aniline [ACD/IUPAC Name]
4-Méthyl-N-[2-(2,4,6-trinitrophényl)éthyl]aniline [French] [ACD/IUPAC Name]
Benzeneethanamine, N-(4-methylphenyl)-2,4,6-trinitro- [ACD/Index Name]
p-Tolyl-[2-(2,4,6-trinitro-phenyl)-ethyl]-amine
40668-57-3 [RN]

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

MLS000590224 [DBID]
SMR000217247 [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: 517.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.9±30.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 89.4±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 137.88
    ACD/KOC (pH 5.5): 1090.03
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.23
    ACD/KOC (pH 7.4): 1448.60
    Polar Surface Area: 149 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 237.9±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-018  (Modified Grain method)
    Subcooled liquid VP: 2.96E-015 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):  107.9
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -21.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1523
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8078  (months      )
   Biowin4 (Primary Survey Model) :   2.8845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7787
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3477
 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):  3.95E-013 Pa (2.96E-015 mm Hg)
  Log Koa (Koawin est  ): 23.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E+006 
       Octanol/air (Koa) model:  2.98E+010 
   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 =  64.2653 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 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    :  5.346E+004
      Log Koc:  4.728 

 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 = 0.549 (BCF = 3.541)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+020  hours   (5.412E+018 days)
    Half-Life from Model Lake : 1.417E+021  hours   (5.904E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       4.49e-008       3.99         1000       
   Water     31.9            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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