ChemSpider 2D Image | MFCD00184562 | C14H13N3O4

MFCD00184562

  • Molecular FormulaC14H13N3O4
  • Average mass287.271 Da
  • Monoisotopic mass287.090607 Da
  • ChemSpider ID231000

More details:

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

(2,4-Dinitro-phenyl)-(1-phenyl-ethyl)-amine
2,4-Dinitro-N-(1-phenylethyl)anilin [German] [ACD/IUPAC Name]
2,4-Dinitro-N-(1-phenylethyl)aniline [ACD/IUPAC Name]
2,4-Dinitro-N-(1-phényléthyl)aniline [French] [ACD/IUPAC Name]
31493-50-2 [RN]
Benzenemethanamine, N-(2,4-dinitrophenyl)-α-methyl- [ACD/Index Name]
MFCD00184562
(2,4-dinitrophenyl)(1-phenylethyl)amine
(2,4-dinitrophenyl)-(1-phenylethyl)amine
(2,4-dinitrophenyl)(phenylethyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_006106 [DBID]
NSC97145 [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: 441.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.5±27.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 638.81
    ACD/KOC (pH 5.5): 3545.58
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 638.81
    ACD/KOC (pH 7.4): 3545.58
    Polar Surface Area: 104 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 210.5±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-015  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  811.1
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -19.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1996
   Biowin2 (Non-Linear Model)     :   0.0241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4436
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6852
 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):  8.88E-011 Pa (6.66E-013 mm Hg)
  Log Koa (Koawin est  ): 20.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E+004 
       Octanol/air (Koa) model:  8.97E+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 =  23.9751 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.354 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    :  2.514E+004
      Log Koc:  4.400 

 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 = 0.425 (BCF = 2.662)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.151E+017  hours   (2.146E+016 days)
    Half-Life from Model Lake : 5.619E+018  hours   (2.341E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.03e-008       10.7         1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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