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ChemSpider 2D Image | N,N-Diethyl-2,4-dinitroaniline | C10H13N3O4

N,N-Diethyl-2,4-dinitroaniline

  • Molecular FormulaC10H13N3O4
  • Average mass239.228 Da
  • Monoisotopic mass239.090607 Da
  • ChemSpider ID63235

More details:

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

837-64-9 [RN]
Benzenamine, N,N-diethyl-2,4-dinitro- [ACD/Index Name]
MFCD00047701 [MDL number]
N,N-Diethyl-2,4-dinitroanilin [German] [ACD/IUPAC Name]
N,N-Diethyl-2,4-dinitroaniline [ACD/IUPAC Name]
N,N-Diéthyl-2,4-dinitroaniline [French] [ACD/IUPAC Name]
(2,4-dinitrophenyl)diethylamine
(2,4-Dinitro-phenyl)-diethyl-amine
2,4-DINITRO-N,N-DIETHYLANILINE
N-(2,4-dinitrophenyl)-N,N-diethylamine
More...

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

AI3-08862 [DBID]
NSC 42401 [DBID]
NSC42401 [DBID]
ZINC04016377 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 371.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.3±25.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.52
    ACD/KOC (pH 5.5): 854.62
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.52
    ACD/KOC (pH 7.4): 854.63
    Polar Surface Area: 95 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 184.1±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-013  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  2706
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.460E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -16.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1229
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2439  (months      )
   Biowin4 (Primary Survey Model) :   3.1047  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1600
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2840
 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):  8.8E-009 Pa (6.6E-011 mm Hg)
  Log Koa (Koawin est  ): 17.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  341 
       Octanol/air (Koa) model:  1.37E+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 =  21.6229 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.936 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    :  1673
      Log Koc:  3.224 

 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 = 0.197 (BCF = 1.576)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+015  hours   (5.817E+013 days)
    Half-Life from Model Lake : 1.523E+016  hours   (6.346E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.29e-007       11.9         1000       
   Water     40.9            1.44e+003    1000       
   Soil      59              2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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